[5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C23H18N10O6 — CID 169380510

About [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380510) has the molecular formula C23H18N10O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169380510
• Molecular Formula: C23H18N10O6
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.14
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H18N10O6/c1-2-38-17-7-11(3-5-16(17)39-15-6-4-12(32(34)35)8-14(15)33(36)37)20-18-19(26)13(9-24)21(27)30-22(18)31-23(29-20)28-10-25/h3-8,20H,2H2,1H3,(H6,26,27,28,29,30,31)
• InChIKey: JSYHSIGAUUTSNP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 253.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380510) is [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is JSYHSIGAUUTSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N10O6/c1-2-38-17-7-11(3-5-16(17)39-15-6-4-12(32(34)35)8-14(15)33(36)37)20-18-19(26)13(9-24)21(27)30-22(18)31-23(29-20)28-10-25/h3-8,20H,2H2,1H3,(H6,26,27,28,29,30,31).

What are the key properties of [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 530.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).