6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

C33H30ClN11O4 — CID 157096412

About 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine

6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 157096412) has the molecular formula C33H30ClN11O4 and a molecular weight of 680.13 g/mol. Its IUPAC name is 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• PubChem CID: 157096412
• Molecular Formula: C33H30ClN11O4
• Molecular Weight: 680.13 g/mol
• Exact Mass: 679.22
• IUPAC Name: 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
• SMILES: Clc1cc(NCc2cccnc2)ncn1.Nc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1Cc1cc(NCc2cccnc2)ncn1
• InChI: InChI=1S/C17H15N5O2.C10H9ClN4.C6H6N2O2/c23-22(24)16-6-2-1-5-14(16)8-15-9-17(21-12-20-15)19-11-13-4-3-7-18-10-13;11-9-4-10(15-7-14-9)13-6-8-2-1-3-12-5-8;7-5-3-1-2-4-6(5)8(9)10/h1-7,9-10,12H,8,11H2,(H,19,20,21);1-5,7H,6H2,(H,13,14,15);1-4H,7H2
• InChIKey: AFGKVRCSEJHKBT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 213.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.13
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The IUPAC name of 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine (CID 157096412) is 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine.

What is the SMILES notation for 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The canonical SMILES for 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is Clc1cc(NCc2cccnc2)ncn1.Nc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1Cc1cc(NCc2cccnc2)ncn1.

What is the InChIKey of 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

The InChIKey is AFGKVRCSEJHKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2.C10H9ClN4.C6H6N2O2/c23-22(24)16-6-2-1-5-14(16)8-15-9-17(21-12-20-15)19-11-13-4-3-7-18-10-13;11-9-4-10(15-7-14-9)13-6-8-2-1-3-12-5-8;7-5-3-1-2-4-6(5)8(9)10/h1-7,9-10,12H,8,11H2,(H,19,20,21);1-5,7H,6H2,(H,13,14,15);1-4H,7H2.

What are the key properties of 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine?

6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 680.13 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine;2-nitroaniline;6-[(2-nitrophenyl)methyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 157096412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).