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

C19H23N9O2 — CID 57480312

IUPAC2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O
InChIInChI=1S/C19H23N9O2/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27)
InChIKeyBRQOYKRIOBZYOM-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.21
Rot. Bonds9

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

2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57480312) has the molecular formula C19H23N9O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57480312
Molecular FormulaC19H23N9O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC Name2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O
InChIInChI=1S/C19H23N9O2/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27)
InChIKeyBRQOYKRIOBZYOM-UHFFFAOYSA-N
XLogP1.21
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide (CID 57480312) is 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is CC(C)CC(Nc1ncc(C(N)=O)c(Nc2cccc(-n3nccn3)c2)n1)C(N)=O.
What is the InChIKey of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is BRQOYKRIOBZYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O2/c1-11(2)8-15(17(21)30)26-19-22-10-14(16(20)29)18(27-19)25-12-4-3-5-13(9-12)28-23-6-7-24-28/h3-7,9-11,15H,8H2,1-2H3,(H2,20,29)(H2,21,30)(H2,22,25,26,27).
What are the key properties of 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57480312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).