2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide

C22H25N7O3 — CID 137133771

IUPAC2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1nc(Nc2ccc(-c3ccccn3)cc2)c(C(N)=O)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C22H25N7O3/c1-12(2)11-16(18(23)30)27-22-28-20(17(19(24)31)21(32)29-22)26-14-8-6-13(7-9-14)15-5-3-4-10-25-15/h3-10,12,16H,11H2,1-2H3,(H2,23,30)(H2,24,31)(H3,26,27,28,29,32)
InChIKeyNZGRJORNLNINFU-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.99
Rot. Bonds9

About 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide (PubChem CID 137133771) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide
PubChem CID137133771
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1nc(Nc2ccc(-c3ccccn3)cc2)c(C(N)=O)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C22H25N7O3/c1-12(2)11-16(18(23)30)27-22-28-20(17(19(24)31)21(32)29-22)26-14-8-6-13(7-9-14)15-5-3-4-10-25-15/h3-10,12,16H,11H2,1-2H3,(H2,23,30)(H2,24,31)(H3,26,27,28,29,32)
InChIKeyNZGRJORNLNINFU-UHFFFAOYSA-N
XLogP1.99
TPSA168.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide (CID 137133771) is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide is CC(C)CC(Nc1nc(Nc2ccc(-c3ccccn3)cc2)c(C(N)=O)c(=O)[nH]1)C(N)=O.
What is the InChIKey of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The InChIKey is NZGRJORNLNINFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-12(2)11-16(18(23)30)27-22-28-20(17(19(24)31)21(32)29-22)26-14-8-6-13(7-9-14)15-5-3-4-10-25-15/h3-10,12,16H,11H2,1-2H3,(H2,23,30)(H2,24,31)(H3,26,27,28,29,32).
What are the key properties of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 1.99, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137133771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).