5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C58H84Br2N12O13 — CID 157315024

IUPAC5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C34H49BrN6O8.C14H17BrN6.C10H18O5/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h13-15,20-21H,16-19H2,1-12H3;1-3,8-9H,4-7H2,(H4,16,17,18,19);1-6H3
InChIKeyBDMKHFOFNQDGDZ-UHFFFAOYSA-N
MW1317.19 g/mol
LogP12.52
Rot. Bonds6

About 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 157315024) has the molecular formula C58H84Br2N12O13 and a molecular weight of 1317.19 g/mol. Its IUPAC name is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID157315024
Molecular FormulaC58H84Br2N12O13
Molecular Weight1317.19 g/mol
Exact Mass1314.46
IUPAC Name5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1
InChIInChI=1S/C34H49BrN6O8.C14H17BrN6.C10H18O5/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h13-15,20-21H,16-19H2,1-12H3;1-3,8-9H,4-7H2,(H4,16,17,18,19);1-6H3
InChIKeyBDMKHFOFNQDGDZ-UHFFFAOYSA-N
XLogP12.52
TPSA290.07 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001317.19
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate with MolForge

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Related Compounds

[5-[4-(3-Bromophenyl)piperazin-1-yl]-2-[carboxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 137481268
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137491919
Tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine
CID 157426015
5-bromo-2-chloro-N-cyclopentyl-N-methylpyrimidin-4-amine;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 158927507
5-bromo-4-N-cyclopentyl-4-N-methyl-2-N-(4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine;tert-butyl 4-[4-[[5-bromo-4-[cyclopentyl(methyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;hydrochloride
CID 159284463
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 162213491
5-[4-(3-Bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;methane;5-[4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
CID 162218670

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 157315024) is 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Nc1ncc(N2CCN(c3cccc(Br)c3)CC2)c(N)n1.
What is the InChIKey of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is BDMKHFOFNQDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49BrN6O8.C14H17BrN6.C10H18O5/c1-31(2,3)46-27(42)40(28(43)47-32(4,5)6)25-24(39-18-16-38(17-19-39)23-15-13-14-22(35)20-23)21-36-26(37-25)41(29(44)48-33(7,8)9)30(45)49-34(10,11)12;15-10-2-1-3-11(8-10)20-4-6-21(7-5-20)12-9-18-14(17)19-13(12)16;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h13-15,20-21H,16-19H2,1-12H3;1-3,8-9H,4-7H2,(H4,16,17,18,19);1-6H3.
What are the key properties of 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 1317.19 g/mol, XLogP of 12.52, 6 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidine-2,4-diamine;tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[4-(3-bromophenyl)piperazin-1-yl]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 157315024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).