N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine

C13H8ClN5O2S — CID 108779456

IUPACN-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H8ClN5O2S/c14-11-10(19(20)21)12(16-7-15-11)18-13-17-9(6-22-13)8-4-2-1-3-5-8/h1-7H,(H,15,16,17,18)
InChIKeyQAOKNGLKQZXLJQ-UHFFFAOYSA-N
MW333.76 g/mol
LogP3.91
Rot. Bonds4

About N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine

N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine (PubChem CID 108779456) has the molecular formula C13H8ClN5O2S and a molecular weight of 333.76 g/mol. Its IUPAC name is N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine
PubChem CID108779456
Molecular FormulaC13H8ClN5O2S
Molecular Weight333.76 g/mol
Exact Mass333.01
IUPAC NameN-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C13H8ClN5O2S/c14-11-10(19(20)21)12(16-7-15-11)18-13-17-9(6-22-13)8-4-2-1-3-5-8/h1-7H,(H,15,16,17,18)
InChIKeyQAOKNGLKQZXLJQ-UHFFFAOYSA-N
XLogP3.91
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779825
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108777796
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
N-(6-chloro-5-nitropyrimidin-4-yl)-6-fluoro-1,3-benzothiazol-2-amine
CID 108776007
N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577401
6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
CID 108771401
2-chloro-3-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]naphthalene-1,4-dione
CID 155528570
6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779975
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
CID 108775791

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine (CID 108779456) is N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is QAOKNGLKQZXLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN5O2S/c14-11-10(19(20)21)12(16-7-15-11)18-13-17-9(6-22-13)8-4-2-1-3-5-8/h1-7H,(H,15,16,17,18).
What are the key properties of N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine?
N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 333.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 108779456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).