2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine

C11H8ClIN4O2 — CID 114257791

IUPAC2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1c(I)cccc1Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClIN4O2/c1-6-7(13)3-2-4-8(6)15-10-9(17(18)19)5-14-11(12)16-10/h2-5H,1H3,(H,14,15,16)
InChIKeyRBCKLNGSKVKLHW-UHFFFAOYSA-N
MW390.57 g/mol
LogP3.69
Rot. Bonds3

About 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine

2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 114257791) has the molecular formula C11H8ClIN4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID114257791
Molecular FormulaC11H8ClIN4O2
Molecular Weight390.57 g/mol
Exact Mass389.94
IUPAC Name2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1c(I)cccc1Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClIN4O2/c1-6-7(13)3-2-4-8(6)15-10-9(17(18)19)5-14-11(12)16-10/h2-5H,1H3,(H,14,15,16)
InChIKeyRBCKLNGSKVKLHW-UHFFFAOYSA-N
XLogP3.69
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
8-[(2-chloro-5-nitropyrimidin-4-yl)amino]-3,4-dihydro-1H-naphthalen-2-one
CID 87956451
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
N-(3-bromo-2-methylphenyl)-6-chloro-3-nitropyridin-2-amine
CID 107636959
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
2-chloro-N-(3-chloro-2-methylphenyl)-5-methylpyrimidin-4-amine
CID 79075964
5-bromo-N-(3-bromo-2-methylphenyl)-2-chloropyrimidin-4-amine
CID 107637005
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine (CID 114257791) is 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine is Cc1c(I)cccc1Nc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is RBCKLNGSKVKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN4O2/c1-6-7(13)3-2-4-8(6)15-10-9(17(18)19)5-14-11(12)16-10/h2-5H,1H3,(H,14,15,16).
What are the key properties of 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine?
2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 390.57 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).