2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide

C16H17N9O2 — CID 57480301

IUPAC2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(Nc1ncc(C(N)=O)c(Nc2ccc(-n3cncn3)cc2)n1)C(N)=O
InChIInChI=1S/C16H17N9O2/c1-9(13(17)26)22-16-20-6-12(14(18)27)15(24-16)23-10-2-4-11(5-3-10)25-8-19-7-21-25/h2-9H,1H3,(H2,17,26)(H2,18,27)(H2,20,22,23,24)
InChIKeyZPIHVCCBCIKAAB-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.19
Rot. Bonds7

About 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide

2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57480301) has the molecular formula C16H17N9O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57480301
Molecular FormulaC16H17N9O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(Nc1ncc(C(N)=O)c(Nc2ccc(-n3cncn3)cc2)n1)C(N)=O
InChIInChI=1S/C16H17N9O2/c1-9(13(17)26)22-16-20-6-12(14(18)27)15(24-16)23-10-2-4-11(5-3-10)25-8-19-7-21-25/h2-9H,1H3,(H2,17,26)(H2,18,27)(H2,20,22,23,24)
InChIKeyZPIHVCCBCIKAAB-UHFFFAOYSA-N
XLogP0.19
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 59199677
2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
CID 59199511
4-(cyclopropylamino)-2-[3-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide
CID 44540822
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 57480312
4-[4-(2-acetamidoethylamino)anilino]-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]pyrimidine-5-carboxamide
CID 70952856
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
2-[(iodoamino)-(4-methyl-1-oxopentan-2-yl)amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide
CID 118452723
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(1,3-benzothiazol-6-ylamino)pyrimidine-5-carboxamide
CID 67003038
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(3H-indol-5-ylamino)pyrimidine-5-carboxamide
CID 161460931
2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
CID 59199817

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide (CID 57480301) is 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide is CC(Nc1ncc(C(N)=O)c(Nc2ccc(-n3cncn3)cc2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is ZPIHVCCBCIKAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O2/c1-9(13(17)26)22-16-20-6-12(14(18)27)15(24-16)23-10-2-4-11(5-3-10)25-8-19-7-21-25/h2-9H,1H3,(H2,17,26)(H2,18,27)(H2,20,22,23,24).
What are the key properties of 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide?
2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 367.37 g/mol, XLogP of 0.19, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-1-oxopropan-2-yl)amino]-4-[4-(1,2,4-triazol-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57480301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).