2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid

C24H29Cl2N5O5 — CID 110165552

IUPAC2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O5/c1-15-17(21(34)31(14-20(32)33)13-16-5-6-18(25)19(26)11-16)12-27-22(28-15)29-7-9-30(10-8-29)23(35)36-24(2,3)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,32,33)
InChIKeyZNMGWVDLXQCDOV-UHFFFAOYSA-N
MW538.43 g/mol
LogP3.88
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid

2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 110165552) has the molecular formula C24H29Cl2N5O5 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
PubChem CID110165552
Molecular FormulaC24H29Cl2N5O5
Molecular Weight538.43 g/mol
Exact Mass537.15
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O5/c1-15-17(21(34)31(14-20(32)33)13-16-5-6-18(25)19(26)11-16)12-27-22(28-15)29-7-9-30(10-8-29)23(35)36-24(2,3)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,32,33)
InChIKeyZNMGWVDLXQCDOV-UHFFFAOYSA-N
XLogP3.88
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

ethyl 4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 46739184
tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632852
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-(4-chloro-6-methyl-1,3,5-triazin-2-yl)piperazine-1-carboxylate
CID 88917317

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid (CID 110165552) is 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is ZNMGWVDLXQCDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O5/c1-15-17(21(34)31(14-20(32)33)13-16-5-6-18(25)19(26)11-16)12-27-22(28-15)29-7-9-30(10-8-29)23(35)36-24(2,3)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,32,33).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid?
2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 538.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[4-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110165552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).