4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen

C56H56BrN17O4 — CID 159293272

About 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen

4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen (PubChem CID 159293272) has the molecular formula C56H56BrN17O4 and a molecular weight of 1111.08 g/mol. Its IUPAC name is 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen.

Molecular Properties

• Compound Name: 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
• PubChem CID: 159293272
• Molecular Formula: C56H56BrN17O4
• Molecular Weight: 1111.08 g/mol
• Exact Mass: 1109.39
• IUPAC Name: 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen
• SMILES: Cc1ccc(N)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(Br)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.[H][H]
• InChI: InChI=1S/C20H20N6O2.C20H22N6.C16H12BrN5O2.H2/c1-14-4-5-16(26(27)28)11-19(14)24-20-22-7-6-18(23-20)15-10-17(13-21-12-15)25-8-2-3-9-25;1-14-4-5-16(21)11-19(14)25-20-23-7-6-18(24-20)15-10-17(13-22-12-15)26-8-2-3-9-26;1-10-2-3-13(22(23)24)7-15(10)21-16-19-5-4-14(20-16)11-6-12(17)9-18-8-11;/h4-7,10-13H,2-3,8-9H2,1H3,(H,22,23,24);4-7,10-13H,2-3,8-9,21H2,1H3,(H,23,24,25);2-9H,1H3,(H,19,20,21);1H
• InChIKey: LAJWVNMAKPIUCX-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 270.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.08
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?

The IUPAC name of 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen (CID 159293272) is 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen.

What is the SMILES notation for 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?

The canonical SMILES for 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen is Cc1ccc(N)cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(Br)c2)n1.Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cncc(N3CCCC3)c2)n1.[H][H].

What is the InChIKey of 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?

The InChIKey is LAJWVNMAKPIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C20H22N6.C16H12BrN5O2.H2/c1-14-4-5-16(26(27)28)11-19(14)24-20-22-7-6-18(23-20)15-10-17(13-21-12-15)25-8-2-3-9-25;1-14-4-5-16(21)11-19(14)25-20-23-7-6-18(24-20)15-10-17(13-22-12-15)26-8-2-3-9-26;1-10-2-3-13(22(23)24)7-15(10)21-16-19-5-4-14(20-16)11-6-12(17)9-18-8-11;/h4-7,10-13H,2-3,8-9H2,1H3,(H,22,23,24);4-7,10-13H,2-3,8-9,21H2,1H3,(H,23,24,25);2-9H,1H3,(H,19,20,21);1H.

What are the key properties of 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen?

4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen has a molecular weight of 1111.08 g/mol, XLogP of 12.38, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromo-3-pyridinyl)-N-(2-methyl-5-nitrophenyl)pyrimidin-2-amine;N-(2-methyl-5-nitrophenyl)-4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-amine;4-methyl-3-N-[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 159293272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).