4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

C16H13IN6O2 — CID 23481325

IUPAC4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN6O2/c17-12-3-5-13(6-4-12)22-16-14(23(24)25)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H2,19,20,21,22)
InChIKeyAZEOAFYLJUAJSW-UHFFFAOYSA-N
MW448.22 g/mol
LogP3.74
Rot. Bonds6

About 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine

4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 23481325) has the molecular formula C16H13IN6O2 and a molecular weight of 448.22 g/mol. Its IUPAC name is 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID23481325
Molecular FormulaC16H13IN6O2
Molecular Weight448.22 g/mol
Exact Mass448.01
IUPAC Name4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(I)cc1
InChIInChI=1S/C16H13IN6O2/c17-12-3-5-13(6-4-12)22-16-14(23(24)25)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H2,19,20,21,22)
InChIKeyAZEOAFYLJUAJSW-UHFFFAOYSA-N
XLogP3.74
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.22
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-nitro-6-N-(pyridin-3-ylmethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23481398
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N-(2,3-dichlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481306
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23478866
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
4-N-(4-chloro-2-methylphenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481224
2-(4-nitrophenyl)-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]acetohydrazide
CID 23481366
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
N-[4-[[6-(benzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23488211

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine (CID 23481325) is 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2cccnc2)ncnc1Nc1ccc(I)cc1.
What is the InChIKey of 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is AZEOAFYLJUAJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN6O2/c17-12-3-5-13(6-4-12)22-16-14(23(24)25)15(20-10-21-16)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H2,19,20,21,22).
What are the key properties of 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine?
4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 448.22 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-iodophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23481325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).