tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane

C44H57ClN10O4 — CID 158028252

IUPACtert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane
SMILESCC.CC(C)(C)OC(=O)n1cc(N)cn1.CCc1ccc(-c2ccnc(Cl)n2)cc1C.CCc1ccc(-c2ccnc(Nc3cnn(C(=O)OC(C)(C)C)c3)n2)cc1C
InChIInChI=1S/C21H25N5O2.C13H13ClN2.C8H13N3O2.C2H6/c1-6-15-7-8-16(11-14(15)2)18-9-10-22-19(25-18)24-17-12-23-26(13-17)20(27)28-21(3,4)5;1-3-10-4-5-11(8-9(10)2)12-6-7-15-13(14)16-12;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2/h7-13H,6H2,1-5H3,(H,22,24,25);4-8H,3H2,1-2H3;4-5H,9H2,1-3H3;1-2H3
InChIKeyFGWAUVVMXYFFHP-UHFFFAOYSA-N
MW825.46 g/mol
LogP10.68
Rot. Bonds6

About tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane

tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane (PubChem CID 158028252) has the molecular formula C44H57ClN10O4 and a molecular weight of 825.46 g/mol. Its IUPAC name is tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane.

Molecular Properties

Compound Nametert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane
PubChem CID158028252
Molecular FormulaC44H57ClN10O4
Molecular Weight825.46 g/mol
Exact Mass824.43
IUPAC Nametert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane
SMILESCC.CC(C)(C)OC(=O)n1cc(N)cn1.CCc1ccc(-c2ccnc(Cl)n2)cc1C.CCc1ccc(-c2ccnc(Nc3cnn(C(=O)OC(C)(C)C)c3)n2)cc1C
InChIInChI=1S/C21H25N5O2.C13H13ClN2.C8H13N3O2.C2H6/c1-6-15-7-8-16(11-14(15)2)18-9-10-22-19(25-18)24-17-12-23-26(13-17)20(27)28-21(3,4)5;1-3-10-4-5-11(8-9(10)2)12-6-7-15-13(14)16-12;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2/h7-13H,6H2,1-5H3,(H,22,24,25);4-8H,3H2,1-2H3;4-5H,9H2,1-3H3;1-2H3
InChIKeyFGWAUVVMXYFFHP-UHFFFAOYSA-N
XLogP10.68
TPSA177.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.46
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane with MolForge

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Related Compounds

3-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 118139435
N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3-propan-2-ylpyrrolidine-1-carboxamide
CID 118139808
4-(2,2-Dimethylpropyl)-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168278348
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 118139756
1-[4-[4-[[8-Methyl-9-[(2-methylphenyl)methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 68059995
1-[4-[4-[[8-Methyl-9-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 89708806
1-[[2-Methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(oxolan-3-ylmethyl)piperazin-2-one
CID 168282163
4-Ethyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168292819
4-Tert-butyl-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168294732
4-[(1-Methylazetidin-3-yl)methyl]-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-one
CID 168290387
methyl 4-[1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazol-3-yl]piperidine-1-carboxylate
CID 129139565
tert-butyl N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane?
The IUPAC name of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane (CID 158028252) is tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane.
What is the SMILES notation for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane?
The canonical SMILES for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane is CC.CC(C)(C)OC(=O)n1cc(N)cn1.CCc1ccc(-c2ccnc(Cl)n2)cc1C.CCc1ccc(-c2ccnc(Nc3cnn(C(=O)OC(C)(C)C)c3)n2)cc1C.
What is the InChIKey of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane?
The InChIKey is FGWAUVVMXYFFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.C13H13ClN2.C8H13N3O2.C2H6/c1-6-15-7-8-16(11-14(15)2)18-9-10-22-19(25-18)24-17-12-23-26(13-17)20(27)28-21(3,4)5;1-3-10-4-5-11(8-9(10)2)12-6-7-15-13(14)16-12;1-8(2,3)13-7(12)11-5-6(9)4-10-11;1-2/h7-13H,6H2,1-5H3,(H,22,24,25);4-8H,3H2,1-2H3;4-5H,9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane?
tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane has a molecular weight of 825.46 g/mol, XLogP of 10.68, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopyrazole-1-carboxylate;tert-butyl 4-[[4-(4-ethyl-3-methylphenyl)pyrimidin-2-yl]amino]pyrazole-1-carboxylate;2-chloro-4-(4-ethyl-3-methylphenyl)pyrimidine;ethane is sourced from PubChem (CID 158028252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).