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

C15H10IN9O2 — CID 169379821

IUPAC[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(I)cc([N+](=O)[O-])c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C15H10IN9O2/c16-7-1-6(2-8(3-7)25(26)27)12-10-11(19)9(4-17)13(20)23-14(10)24-15(22-12)21-5-18/h1-3,12H,(H6,19,20,21,22,23,24)
InChIKeyDEMVLINLFCIIKW-UHFFFAOYSA-N
MW475.21 g/mol
LogP1.57
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379821) has the molecular formula C15H10IN9O2 and a molecular weight of 475.21 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379821
Molecular FormulaC15H10IN9O2
Molecular Weight475.21 g/mol
Exact Mass475.00
IUPAC Name[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(I)cc([N+](=O)[O-])c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C15H10IN9O2/c16-7-1-6(2-8(3-7)25(26)27)12-10-11(19)9(4-17)13(20)23-14(10)24-15(22-12)21-5-18/h1-3,12H,(H6,19,20,21,22,23,24)
InChIKeyDEMVLINLFCIIKW-UHFFFAOYSA-N
XLogP1.57
TPSA192.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5,7-diamino-6-cyano-4-(3-cyano-4-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380800
[5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379960
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381402
[5,7-diamino-6-cyano-4-(5-fluoro-2-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378586
[5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379782
[5,7-diamino-6-cyano-4-[4-[(4-nitropyrazol-1-yl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380368
[5,7-diamino-6-cyano-4-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380510
[5,7-diamino-6-cyano-4-(3-nitro-4-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381103
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-6-cyano-4-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380998
[5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379456

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379821) is [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(I)cc([N+](=O)[O-])c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is DEMVLINLFCIIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN9O2/c16-7-1-6(2-8(3-7)25(26)27)12-10-11(19)9(4-17)13(20)23-14(10)24-15(22-12)21-5-18/h1-3,12H,(H6,19,20,21,22,23,24).
What are the key properties of [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 475.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-(3-iodo-5-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).