N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide

C18H20ClN7O3 — CID 17071857

IUPACN-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
SMILESCn1c(=O)c2[nH]c(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H20ClN7O3/c1-23-14-13(15(27)24(2)18(23)29)21-16(22-14)25-6-8-26(9-7-25)17(28)20-12-5-3-4-11(19)10-12/h3-5,10H,6-9H2,1-2H3,(H,20,28)(H,21,22)
InChIKeyWDAQWNPYZVEYRN-UHFFFAOYSA-N
MW417.86 g/mol
LogP0.97
Rot. Bonds2

About N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide

N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide (PubChem CID 17071857) has the molecular formula C18H20ClN7O3 and a molecular weight of 417.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
PubChem CID17071857
Molecular FormulaC18H20ClN7O3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC NameN-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
SMILESCn1c(=O)c2[nH]c(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H20ClN7O3/c1-23-14-13(15(27)24(2)18(23)29)21-16(22-14)25-6-8-26(9-7-25)17(28)20-12-5-3-4-11(19)10-12/h3-5,10H,6-9H2,1-2H3,(H,20,28)(H,21,22)
InChIKeyWDAQWNPYZVEYRN-UHFFFAOYSA-N
XLogP0.97
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-4-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 53019972
4-N-(3-chlorophenyl)-1-N-methylpiperazine-1,4-dicarboxamide
CID 23932887
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
N-(3-chlorophenyl)-4-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carboxamide
CID 83273543
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
1-N-(3-chlorophenyl)-4-N-(2-methyl-3-pyridinyl)piperazine-1,4-dicarboxamide
CID 167975602
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(3-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carboxamide
CID 5215586
N-(3-chlorophenyl)-4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334555
N-(3-chlorophenyl)-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 78819248
N-(3-chlorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498793
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide (CID 17071857) is N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide is Cn1c(=O)c2[nH]c(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2n(C)c1=O.
What is the InChIKey of N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide?
The InChIKey is WDAQWNPYZVEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O3/c1-23-14-13(15(27)24(2)18(23)29)21-16(22-14)25-6-8-26(9-7-25)17(28)20-12-5-3-4-11(19)10-12/h3-5,10H,6-9H2,1-2H3,(H,20,28)(H,21,22).
What are the key properties of N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide has a molecular weight of 417.86 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide is sourced from PubChem (CID 17071857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).