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

C22H26N6O3 — CID 122342585

IUPACN-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3cc(-n4cccc4)nc(C)n3)CC2)c1OC
InChIInChI=1S/C22H26N6O3/c1-16-23-19(26-9-4-5-10-26)15-20(24-16)27-11-13-28(14-12-27)22(29)25-17-7-6-8-18(30-2)21(17)31-3/h4-10,15H,11-14H2,1-3H3,(H,25,29)
InChIKeyJVIFOWLZZSELEI-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.95
Rot. Bonds5

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

N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 122342585) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID122342585
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC NameN-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3cc(-n4cccc4)nc(C)n3)CC2)c1OC
InChIInChI=1S/C22H26N6O3/c1-16-23-19(26-9-4-5-10-26)15-20(24-16)27-11-13-28(14-12-27)22(29)25-17-7-6-8-18(30-2)21(17)31-3/h4-10,15H,11-14H2,1-3H3,(H,25,29)
InChIKeyJVIFOWLZZSELEI-UHFFFAOYSA-N
XLogP2.95
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dimethoxyphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 122333220
N-(2,3-dimethoxyphenyl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335412
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274
N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122343981
N-(2-methylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001194
(2,3-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699279
(4-methoxyphenyl)-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342217
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340812
4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 47001484
N-(2-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50944895
N-(5-chloro-2-methoxyphenyl)-4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122341864

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 122342585) is N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3cc(-n4cccc4)nc(C)n3)CC2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is JVIFOWLZZSELEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-16-23-19(26-9-4-5-10-26)15-20(24-16)27-11-13-28(14-12-27)22(29)25-17-7-6-8-18(30-2)21(17)31-3/h4-10,15H,11-14H2,1-3H3,(H,25,29).
What are the key properties of N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 2.95, 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-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122342585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).