N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide

C53H46Cl2N12O2 — CID 159870918

About N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide

N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide (PubChem CID 159870918) has the molecular formula C53H46Cl2N12O2 and a molecular weight of 953.94 g/mol. Its IUPAC name is N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
• PubChem CID: 159870918
• Molecular Formula: C53H46Cl2N12O2
• Molecular Weight: 953.94 g/mol
• Exact Mass: 952.32
• IUPAC Name: N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
• SMILES: CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC1=NN=NC1.[C-]#[N+]Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C
• InChI: InChI=1S/C27H24ClN7O.C26H22ClN5O/c1-35(2)26-23(15-22-16-29-34-33-22)25(28)31-24(32-26)13-17-7-11-21(12-8-17)30-27(36)20-10-9-18-5-3-4-6-19(18)14-20;1-28-16-22-24(27)30-23(31-25(22)32(2)3)14-17-8-12-21(13-9-17)29-26(33)20-11-10-18-6-4-5-7-19(18)15-20/h3-12,14H,13,15-16H2,1-2H3,(H,30,36);4-13,15H,14,16H2,2-3H3,(H,29,33)
• InChIKey: NSIFCILBVMUPGU-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 157.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.94
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide (CID 159870918) is N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(Cl)c1CC1=NN=NC1.[C-]#[N+]Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc1N(C)C.

What is the InChIKey of N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?

The InChIKey is NSIFCILBVMUPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN7O.C26H22ClN5O/c1-35(2)26-23(15-22-16-29-34-33-22)25(28)31-24(32-26)13-17-7-11-21(12-8-17)30-27(36)20-10-9-18-5-3-4-6-19(18)14-20;1-28-16-22-24(27)30-23(31-25(22)32(2)3)14-17-8-12-21(13-9-17)29-26(33)20-11-10-18-6-4-5-7-19(18)15-20/h3-12,14H,13,15-16H2,1-2H3,(H,30,36);4-13,15H,14,16H2,2-3H3,(H,29,33).

What are the key properties of N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide?

N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 953.94 g/mol, XLogP of 11.17, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-chloro-6-(dimethylamino)-5-(isocyanomethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide;N-[4-[[4-chloro-6-(dimethylamino)-5-(4H-triazol-5-ylmethyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 159870918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).