N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C24H30N6O — CID 45488742

IUPACN-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCc2ccncc2)nc1NCCc1ccccc1
InChIInChI=1S/C24H30N6O/c1-18(2)16-28-23(31)21-17-29-24(27-15-11-20-8-12-25-13-9-20)30-22(21)26-14-10-19-6-4-3-5-7-19/h3-9,12-13,17-18H,10-11,14-16H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyYKYWPNCQFNMDKL-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.57
Rot. Bonds11

About N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 45488742) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
PubChem CID45488742
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(NCCc2ccncc2)nc1NCCc1ccccc1
InChIInChI=1S/C24H30N6O/c1-18(2)16-28-23(31)21-17-29-24(27-15-11-20-8-12-25-13-9-20)30-22(21)26-14-10-19-6-4-3-5-7-19/h3-9,12-13,17-18H,10-11,14-16H2,1-2H3,(H,28,31)(H2,26,27,29,30)
InChIKeyYKYWPNCQFNMDKL-UHFFFAOYSA-N
XLogP3.57
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 45488742) is N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CC(C)CNC(=O)c1cnc(NCCc2ccncc2)nc1NCCc1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The InChIKey is YKYWPNCQFNMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-18(2)16-28-23(31)21-17-29-24(27-15-11-20-8-12-25-13-9-20)30-22(21)26-14-10-19-6-4-3-5-7-19/h3-9,12-13,17-18H,10-11,14-16H2,1-2H3,(H,28,31)(H2,26,27,29,30).
What are the key properties of N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(2-phenylethylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 45488742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).