acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

C70H63F4N13O10 — CID 158653638

About acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile

acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (PubChem CID 158653638) has the molecular formula C70H63F4N13O10 and a molecular weight of 1322.35 g/mol. Its IUPAC name is acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.

Molecular Properties

• Compound Name: acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
• PubChem CID: 158653638
• Molecular Formula: C70H63F4N13O10
• Molecular Weight: 1322.35 g/mol
• Exact Mass: 1321.48
• IUPAC Name: acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile
• SMILES: C#C.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C#N)c4)c(C(C)C)c(=O)[nH]c3=O)c(F)c(F)n2)cc1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2F)c1
• InChI: InChI=1S/C30H27F2N5O4.C22H19F2N5O3.C16H15N3O3.C2H2/c1-16(2)24-26(27(38)20-10-17(3)9-19(11-20)13-33)37(30(40)36-29(24)39)15-21-12-23(35-28(32)25(21)31)34-14-18-5-7-22(41-4)8-6-18;1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-25)29(22(32)28-21(16)31)9-14-7-15(26)27-20(24)17(14)23;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-2/h5-12,16H,14-15H2,1-4H3,(H,34,35)(H,36,39,40);4-7,10H,9H2,1-3H3,(H2,26,27)(H,28,31,32);4-6,8H,1-3H3,(H2,18,19,21,22);1-2H
• InChIKey: IBVXYHARQNSNGM-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 371.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1322.35
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?

The IUPAC name of acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile (CID 158653638) is acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile.

What is the SMILES notation for acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?

The canonical SMILES for acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is C#C.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C#N)c4)c(C(C)C)c(=O)[nH]c3=O)c(F)c(F)n2)cc1.Cc1cc(C#N)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.Cc1cc(C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2F)c1.

What is the InChIKey of acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?

The InChIKey is IBVXYHARQNSNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O4.C22H19F2N5O3.C16H15N3O3.C2H2/c1-16(2)24-26(27(38)20-10-17(3)9-19(11-20)13-33)37(30(40)36-29(24)39)15-21-12-23(35-28(32)25(21)31)34-14-18-5-7-22(41-4)8-6-18;1-10(2)16-18(19(30)13-5-11(3)4-12(6-13)8-25)29(22(32)28-21(16)31)9-14-7-15(26)27-20(24)17(14)23;1-8(2)12-13(18-16(22)19-15(12)21)14(20)11-5-9(3)4-10(6-11)7-17;1-2/h5-12,16H,14-15H2,1-4H3,(H,34,35)(H,36,39,40);4-7,10H,9H2,1-3H3,(H2,26,27)(H,28,31,32);4-6,8H,1-3H3,(H2,18,19,21,22);1-2H.

What are the key properties of acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile?

acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile has a molecular weight of 1322.35 g/mol, XLogP of 8.64, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;3-[3-[(6-amino-2,3-difluoro-4-pyridinyl)methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-[3-[[2,3-difluoro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-2,6-dioxo-5-propan-2-ylpyrimidine-4-carbonyl]-5-methylbenzonitrile;3-(2,4-dioxo-5-propan-2-yl-1H-pyrimidine-6-carbonyl)-5-methylbenzonitrile is sourced from PubChem (CID 158653638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).