6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

C13H9ClN6O2S — CID 108779975

IUPAC6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C13H9ClN6O2S/c14-11-10(20(21)22)12(18-7-17-11)16-5-9-6-23-13(19-9)8-2-1-3-15-4-8/h1-4,6-7H,5H2,(H,16,17,18)
InChIKeyFFZBFUSPSWQTHY-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.17
Rot. Bonds5

About 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine

6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine (PubChem CID 108779975) has the molecular formula C13H9ClN6O2S and a molecular weight of 348.78 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
PubChem CID108779975
Molecular FormulaC13H9ClN6O2S
Molecular Weight348.78 g/mol
Exact Mass348.02
IUPAC Name6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCc1csc(-c2cccnc2)n1
InChIInChI=1S/C13H9ClN6O2S/c14-11-10(20(21)22)12(18-7-17-11)16-5-9-6-23-13(19-9)8-2-1-3-15-4-8/h1-4,6-7H,5H2,(H,16,17,18)
InChIKeyFFZBFUSPSWQTHY-UHFFFAOYSA-N
XLogP3.17
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-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

6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779825
2-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749019
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
6-chloro-2-methyl-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779955
6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
CID 108771401
4-methyl-3,5-dinitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749012
N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 61280471
(E)-3-(4-nitrophenyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 108748962
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791
6-chloro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 108779956
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine (CID 108779975) is 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCc1csc(-c2cccnc2)n1.
What is the InChIKey of 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine?
The InChIKey is FFZBFUSPSWQTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O2S/c14-11-10(20(21)22)12(18-7-17-11)16-5-9-6-23-13(19-9)8-2-1-3-15-4-8/h1-4,6-7H,5H2,(H,16,17,18).
What are the key properties of 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine?
6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine has a molecular weight of 348.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 108779975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).