N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

C16H19N7O3 — CID 100622915

About N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide

N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 100622915) has the molecular formula C16H19N7O3 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 100622915
• Molecular Formula: C16H19N7O3
• Molecular Weight: 357.37 g/mol
• Exact Mass: 357.15
• IUPAC Name: N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC[C@H](C)c1n[nH]c([C@H](C)NC(=O)c2cnc3[nH]c(=O)[nH]c(=O)c3c2)n1
• InChI: InChI=1S/C16H19N7O3/c1-4-7(2)11-19-12(23-22-11)8(3)18-14(24)9-5-10-13(17-6-9)20-16(26)21-15(10)25/h5-8H,4H2,1-3H3,(H,18,24)(H,19,22,23)(H2,17,20,21,25,26)/t7-,8-/m0/s1
• InChIKey: PGWFSKQXKGTBLF-YUMQZZPRSA-N
• XLogP: 0.73
• TPSA: 149.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.37
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide (CID 100622915) is N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is CC[C@H](C)c1n[nH]c([C@H](C)NC(=O)c2cnc3[nH]c(=O)[nH]c(=O)c3c2)n1.

What is the InChIKey of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PGWFSKQXKGTBLF-YUMQZZPRSA-N. The full InChI is InChI=1S/C16H19N7O3/c1-4-7(2)11-19-12(23-22-11)8(3)18-14(24)9-5-10-13(17-6-9)20-16(26)21-15(10)25/h5-8H,4H2,1-3H3,(H,18,24)(H,19,22,23)(H2,17,20,21,25,26)/t7-,8-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide?

N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 100622915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).