2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide

C19H20N8O3 — CID 137145908

IUPAC2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESCCC(Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C19H20N8O3/c1-2-12(14(20)28)25-19-26-17(13(15(21)29)18(30)27-19)24-11-6-3-5-10(9-11)16-22-7-4-8-23-16/h3-9,12H,2H2,1H3,(H2,20,28)(H2,21,29)(H3,24,25,26,27,30)
InChIKeyGPLDHZRUJSIGHN-UHFFFAOYSA-N
MW408.42 g/mol
LogP0.75
Rot. Bonds8

About 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide

2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide (PubChem CID 137145908) has the molecular formula C19H20N8O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
PubChem CID137145908
Molecular FormulaC19H20N8O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
SMILESCCC(Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)c(=O)[nH]1)C(N)=O
InChIInChI=1S/C19H20N8O3/c1-2-12(14(20)28)25-19-26-17(13(15(21)29)18(30)27-19)24-11-6-3-5-10(9-11)16-22-7-4-8-23-16/h3-9,12H,2H2,1H3,(H2,20,28)(H2,21,29)(H3,24,25,26,27,30)
InChIKeyGPLDHZRUJSIGHN-UHFFFAOYSA-N
XLogP0.75
TPSA181.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-6-oxo-4-(4-pyridin-2-ylanilino)-1H-pyrimidine-5-carboxamide
CID 137133771
2-(2-aminocyclohexyl)-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide
CID 137100739
6-[[(2R)-1-aminobutan-2-yl]amino]-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509066
6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67510408
2-[(5-amino-4-methylpentan-2-yl)amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 67184553
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118097526
5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
CID 67509443
5-acetyl-2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidin-6-one;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-fluoro-5-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide;1-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methyl-5-pyrimidin-2-ylanilino)pyrimidin-5-yl]ethanone
CID 161438116
2-(3-thiophen-3-ylanilino)butanamide
CID 56788857
2-[(1-aminocyclohexyl)methylamino]-4-(4-fluoro-3-propanoylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 152971124
2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 135544082
(2R)-2-[[5-oxo-4-[3-(triazol-2-yl)anilino]-6H-pyrido[4,3-d]pyrimidin-2-yl]amino]butanamide
CID 74223824

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide (CID 137145908) is 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide is CCC(Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)c(=O)[nH]1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
The InChIKey is GPLDHZRUJSIGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3/c1-2-12(14(20)28)25-19-26-17(13(15(21)29)18(30)27-19)24-11-6-3-5-10(9-11)16-22-7-4-8-23-16/h3-9,12H,2H2,1H3,(H2,20,28)(H2,21,29)(H3,24,25,26,27,30).
What are the key properties of 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide?
2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxobutan-2-yl)amino]-6-oxo-4-(3-pyrimidin-2-ylanilino)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137145908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).