N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide

C22H20ClF2N9O3 — CID 15951173

About N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide (PubChem CID 15951173) has the molecular formula C22H20ClF2N9O3 and a molecular weight of 531.91 g/mol. Its IUPAC name is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide
• PubChem CID: 15951173
• Molecular Formula: C22H20ClF2N9O3
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.13
• IUPAC Name: N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide
• SMILES: Cc1cc(=O)n(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C22H20ClF2N9O3/c1-14-8-20(36)34(29-12-22(24,25)18-4-2-3-7-26-18)21(37)32(14)11-19(35)27-10-15-9-16(23)5-6-17(15)33-13-28-30-31-33/h2-9,13,29H,10-12H2,1H3,(H,27,35)
• InChIKey: QJEVZFLDQPGYBG-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 141.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide?

The IUPAC name of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide (CID 15951173) is N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide.

What is the SMILES notation for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide?

The canonical SMILES for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide is Cc1cc(=O)n(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1.

What is the InChIKey of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide?

The InChIKey is QJEVZFLDQPGYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N9O3/c1-14-8-20(36)34(29-12-22(24,25)18-4-2-3-7-26-18)21(37)32(14)11-19(35)27-10-15-9-16(23)5-6-17(15)33-13-28-30-31-33/h2-9,13,29H,10-12H2,1H3,(H,27,35).

What are the key properties of N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide?

N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide has a molecular weight of 531.91 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2,4-dioxopyrimidin-1-yl]acetamide is sourced from PubChem (CID 15951173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).