N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid

C45H45N15O3 — CID 157173485

About N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid

N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid (PubChem CID 157173485) has the molecular formula C45H45N15O3 and a molecular weight of 843.96 g/mol. Its IUPAC name is N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid
• PubChem CID: 157173485
• Molecular Formula: C45H45N15O3
• Molecular Weight: 843.96 g/mol
• Exact Mass: 843.38
• IUPAC Name: N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid
• SMILES: CCNc1cc(C#N)ccc1NC(=O)c1cncnc1C.CCn1c(-c2cncnc2C)nc2ccc(C#N)cc21.Cc1ncncc1C(=O)O.[C-]#[N+]c1ccc(N)c(NCC)c1
• InChI: InChI=1S/C15H15N5O.C15H13N5.C9H11N3.C6H6N2O2/c1-3-18-14-6-11(7-16)4-5-13(14)20-15(21)12-8-17-9-19-10(12)2;1-3-20-14-6-11(7-16)4-5-13(14)19-15(20)12-8-17-9-18-10(12)2;1-3-12-9-6-7(11-2)4-5-8(9)10;1-4-5(6(9)10)2-7-3-8-4/h4-6,8-9,18H,3H2,1-2H3,(H,20,21);4-6,8-9H,3H2,1-2H3;4-6,12H,3,10H2,1H3;2-3H,1H3,(H,9,10)
• InChIKey: ANSYIWSOEWMZAU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 263.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.96
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid?

The IUPAC name of N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid (CID 157173485) is N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid.

What is the SMILES notation for N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid?

The canonical SMILES for N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid is CCNc1cc(C#N)ccc1NC(=O)c1cncnc1C.CCn1c(-c2cncnc2C)nc2ccc(C#N)cc21.Cc1ncncc1C(=O)O.[C-]#[N+]c1ccc(N)c(NCC)c1.

What is the InChIKey of N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid?

The InChIKey is ANSYIWSOEWMZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.C15H13N5.C9H11N3.C6H6N2O2/c1-3-18-14-6-11(7-16)4-5-13(14)20-15(21)12-8-17-9-19-10(12)2;1-3-20-14-6-11(7-16)4-5-13(14)19-15(20)12-8-17-9-18-10(12)2;1-3-12-9-6-7(11-2)4-5-8(9)10;1-4-5(6(9)10)2-7-3-8-4/h4-6,8-9,18H,3H2,1-2H3,(H,20,21);4-6,8-9H,3H2,1-2H3;4-6,12H,3,10H2,1H3;2-3H,1H3,(H,9,10).

What are the key properties of N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid?

N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid has a molecular weight of 843.96 g/mol, XLogP of 7.77, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-2-(ethylamino)phenyl]-4-methylpyrimidine-5-carboxamide;2-N-ethyl-4-isocyanobenzene-1,2-diamine;3-ethyl-2-(4-methylpyrimidin-5-yl)benzimidazole-5-carbonitrile;4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 157173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).