2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide

C25H29FN4O3 — CID 59421304

IUPAC2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C25H29FN4O3/c1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5/h6-12,14,16H,13,15H2,1-5H3,(H,27,28,29)
InChIKeyZXHQDUMHOCEDEX-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.64
Rot. Bonds9

About 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide

2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 59421304) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID59421304
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCOc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1
InChIInChI=1S/C25H29FN4O3/c1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5/h6-12,14,16H,13,15H2,1-5H3,(H,27,28,29)
InChIKeyZXHQDUMHOCEDEX-UHFFFAOYSA-N
XLogP4.64
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide (CID 59421304) is 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide is COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1.
What is the InChIKey of 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is ZXHQDUMHOCEDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5/h6-12,14,16H,13,15H2,1-5H3,(H,27,28,29).
What are the key properties of 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide?
2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59421304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).