2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

C18H16IN5O2 — CID 4298093

IUPAC2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyCXGGLKMJGSJSEH-UHFFFAOYSA-N
MW461.26 g/mol
LogP4.81
Rot. Bonds5

About 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine

2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 4298093) has the molecular formula C18H16IN5O2 and a molecular weight of 461.26 g/mol. Its IUPAC name is 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
PubChem CID4298093
Molecular FormulaC18H16IN5O2
Molecular Weight461.26 g/mol
Exact Mass461.03
IUPAC Name2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
SMILESCc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22)
InChIKeyCXGGLKMJGSJSEH-UHFFFAOYSA-N
XLogP4.81
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 3122465
2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 23938396
(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
CID 7452741
2-N-cyclohexyl-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4644268
4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 3095794
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
2-amino-4-(N-methylanilino)-5-nitro-1H-pyrimidin-6-one
CID 136650976
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine (CID 4298093) is 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is Cc1nc(Nc2ccc(I)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is CXGGLKMJGSJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN5O2/c1-12-16(24(25)26)17(23(2)15-6-4-3-5-7-15)22-18(20-12)21-14-10-8-13(19)9-11-14/h3-11H,1-2H3,(H,20,21,22).
What are the key properties of 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine?
2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 461.26 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-iodophenyl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 4298093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).