2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

C22H24N4O4 — CID 20959693

IUPAC2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2cnc(NCc3ccccc3)nc2C)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-14-17(13-24-22(25-14)23-12-15-8-6-5-7-9-15)21(27)26-16-10-18(28-2)20(30-4)19(11-16)29-3/h5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyKPRXORWGWUBBCY-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.68
Rot. Bonds8

About 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide

2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (PubChem CID 20959693) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
PubChem CID20959693
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)c2cnc(NCc3ccccc3)nc2C)cc(OC)c1OC
InChIInChI=1S/C22H24N4O4/c1-14-17(13-24-22(25-14)23-12-15-8-6-5-7-9-15)21(27)26-16-10-18(28-2)20(30-4)19(11-16)29-3/h5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyKPRXORWGWUBBCY-UHFFFAOYSA-N
XLogP3.68
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide (CID 20959693) is 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is COc1cc(NC(=O)c2cnc(NCc3ccccc3)nc2C)cc(OC)c1OC.
What is the InChIKey of 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
The InChIKey is KPRXORWGWUBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-17(13-24-22(25-14)23-12-15-8-6-5-7-9-15)21(27)26-16-10-18(28-2)20(30-4)19(11-16)29-3/h5-11,13H,12H2,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide?
2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-methyl-N-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20959693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).