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

C21H28N6O3 — CID 122343981

IUPACN-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1OC
InChIInChI=1S/C21H28N6O3/c1-29-17-7-5-6-16(19(17)30-2)23-21(28)27-14-12-25(13-15-27)18-8-9-22-20(24-18)26-10-3-4-11-26/h5-9H,3-4,10-15H2,1-2H3,(H,23,28)
InChIKeyMAGQDLXECAYLKT-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.45
Rot. Bonds5

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

N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 122343981) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID122343981
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1OC
InChIInChI=1S/C21H28N6O3/c1-29-17-7-5-6-16(19(17)30-2)23-21(28)27-14-12-25(13-15-27)18-8-9-22-20(24-18)26-10-3-4-11-26/h5-9H,3-4,10-15H2,1-2H3,(H,23,28)
InChIKeyMAGQDLXECAYLKT-UHFFFAOYSA-N
XLogP2.45
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.45
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-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56920931
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N-(2,4-dimethylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921853
N-(2,3-dimethoxyphenyl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335412
N-(2-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50944895
N-(4-methylphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921370
N-(2,3-dimethoxyphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342585
N-(2,4-dimethoxyphenyl)-4-(2-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921278
N-(3-fluorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56923346
4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-N-thiophen-2-ylpiperazine-1-carboxamide
CID 122343979
N-(2,3-dimethoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 20506465

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 122343981) is N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1OC.
What is the InChIKey of N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is MAGQDLXECAYLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-29-17-7-5-6-16(19(17)30-2)23-21(28)27-14-12-25(13-15-27)18-8-9-22-20(24-18)26-10-3-4-11-26/h5-9H,3-4,10-15H2,1-2H3,(H,23,28).
What are the key properties of N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(2,3-dimethoxyphenyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.45, 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-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 122343981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).