N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C27H33N5O3 — CID 54364079

IUPACN-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cnc(N3CCN(C)CC3)nc2-c2ccccc2C)cc(OC)c1
InChIInChI=1S/C27H33N5O3/c1-19-8-6-7-9-23(19)25-24(17-28-27(29-25)32-12-10-30(2)11-13-32)26(33)31(3)18-20-14-21(34-4)16-22(15-20)35-5/h6-9,14-17H,10-13,18H2,1-5H3
InChIKeyUONNKMLHBCRUGW-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.49
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 54364079) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID54364079
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCOc1cc(CN(C)C(=O)c2cnc(N3CCN(C)CC3)nc2-c2ccccc2C)cc(OC)c1
InChIInChI=1S/C27H33N5O3/c1-19-8-6-7-9-23(19)25-24(17-28-27(29-25)32-12-10-30(2)11-13-32)26(33)31(3)18-20-14-21(34-4)16-22(15-20)35-5/h6-9,14-17H,10-13,18H2,1-5H3
InChIKeyUONNKMLHBCRUGW-UHFFFAOYSA-N
XLogP3.49
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 54364079) is N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is COc1cc(CN(C)C(=O)c2cnc(N3CCN(C)CC3)nc2-c2ccccc2C)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is UONNKMLHBCRUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-19-8-6-7-9-23(19)25-24(17-28-27(29-25)32-12-10-30(2)11-13-32)26(33)31(3)18-20-14-21(34-4)16-22(15-20)35-5/h6-9,14-17H,10-13,18H2,1-5H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 54364079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).