2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

C17H19N9O2 — CID 59199694

IUPAC2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O
InChIInChI=1S/C17H19N9O2/c1-2-13(15(19)28)24-17-20-9-12(14(18)27)16(25-17)23-10-4-3-5-11(8-10)26-21-6-7-22-26/h3-9,13H,2H2,1H3,(H2,18,27)(H2,19,28)(H2,20,23,24,25)/t13-/m1/s1
InChIKeyIPVGTZKGQLWETJ-CYBMUJFWSA-N
MW381.40 g/mol
LogP0.58
Rot. Bonds8

About 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 59199694) has the molecular formula C17H19N9O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID59199694
Molecular FormulaC17H19N9O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O
InChIInChI=1S/C17H19N9O2/c1-2-13(15(19)28)24-17-20-9-12(14(18)27)16(25-17)23-10-4-3-5-11(8-10)26-21-6-7-22-26/h3-9,13H,2H2,1H3,(H2,18,27)(H2,19,28)(H2,20,23,24,25)/t13-/m1/s1
InChIKeyIPVGTZKGQLWETJ-CYBMUJFWSA-N
XLogP0.58
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 59199694) is 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC[C@@H](Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O.
What is the InChIKey of 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is IPVGTZKGQLWETJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N9O2/c1-2-13(15(19)28)24-17-20-9-12(14(18)27)16(25-17)23-10-4-3-5-11(8-10)26-21-6-7-22-26/h3-9,13H,2H2,1H3,(H2,18,27)(H2,19,28)(H2,20,23,24,25)/t13-/m1/s1.
What are the key properties of 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 59199694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).