N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide

C22H30N6O3 — CID 122333220

IUPACN-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1OC
InChIInChI=1S/C22H30N6O3/c1-16-15-19(26-9-4-5-10-26)25-21(23-16)27-11-13-28(14-12-27)22(29)24-17-7-6-8-18(30-2)20(17)31-3/h6-8,15H,4-5,9-14H2,1-3H3,(H,24,29)
InChIKeyIKQHKRLOWHYRDK-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.76
Rot. Bonds5

About N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide

N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 122333220) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID122333220
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1OC
InChIInChI=1S/C22H30N6O3/c1-16-15-19(26-9-4-5-10-26)25-21(23-16)27-11-13-28(14-12-27)22(29)24-17-7-6-8-18(30-2)20(17)31-3/h6-8,15H,4-5,9-14H2,1-3H3,(H,24,29)
InChIKeyIKQHKRLOWHYRDK-UHFFFAOYSA-N
XLogP2.76
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50944895
N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343981
N-(2-ethoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921511
N-(3-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 22585362
N-(3,4-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032039
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50947814
N-(3-fluoro-2-methylphenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50944903
N-(2-fluorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 56921706
N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342585
N-(2,4-difluorophenyl)-4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699290
N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031
N-(2,6-difluorophenyl)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122339434

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide (CID 122333220) is N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is IKQHKRLOWHYRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-16-15-19(26-9-4-5-10-26)25-21(23-16)27-11-13-28(14-12-27)22(29)24-17-7-6-8-18(30-2)20(17)31-3/h6-8,15H,4-5,9-14H2,1-3H3,(H,24,29).
What are the key properties of N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide?
N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122333220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).