N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C23H32ClN7O3 — CID 56699057

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C23H32ClN7O3/c1-16-25-21(29-7-5-28(2)6-8-29)15-22(26-16)30-9-11-31(12-10-30)23(32)27-18-13-17(24)19(33-3)14-20(18)34-4/h13-15H,5-12H2,1-4H3,(H,27,32)
InChIKeyPHCNXVVSZZDMLX-UHFFFAOYSA-N
MW490.01 g/mol
LogP2.56
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 56699057) has the molecular formula C23H32ClN7O3 and a molecular weight of 490.01 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID56699057
Molecular FormulaC23H32ClN7O3
Molecular Weight490.01 g/mol
Exact Mass489.23
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1Cl
InChIInChI=1S/C23H32ClN7O3/c1-16-25-21(29-7-5-28(2)6-8-29)15-22(26-16)30-9-11-31(12-10-30)23(32)27-18-13-17(24)19(33-3)14-20(18)34-4/h13-15H,5-12H2,1-4H3,(H,27,32)
InChIKeyPHCNXVVSZZDMLX-UHFFFAOYSA-N
XLogP2.56
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50753181
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50948012
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
N-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109366997
N-(5-chloro-2,4-dimethoxyphenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56920390
N-(5-chloro-2,4-dimethoxyphenyl)-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375484
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23934790
N-(5-chloro-2,4-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 3404420
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342585
N-(2,4-dimethoxyphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 50947804

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 56699057) is N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is COc1cc(OC)c(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is PHCNXVVSZZDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O3/c1-16-25-21(29-7-5-28(2)6-8-29)15-22(26-16)30-9-11-31(12-10-30)23(32)27-18-13-17(24)19(33-3)14-20(18)34-4/h13-15H,5-12H2,1-4H3,(H,27,32).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 56699057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).