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

C18H11ClN6O2S — CID 108779825

IUPAC6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1cccc(-c2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C18H11ClN6O2S/c19-16-15(25(26)27)17(22-10-21-16)23-13-5-1-3-11(7-13)14-9-28-18(24-14)12-4-2-6-20-8-12/h1-10H,(H,21,22,23)
InChIKeySFKOQTNQBSOFSB-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.97
Rot. Bonds5

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

6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 108779825) has the molecular formula C18H11ClN6O2S and a molecular weight of 410.85 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID108779825
Molecular FormulaC18H11ClN6O2S
Molecular Weight410.85 g/mol
Exact Mass410.04
IUPAC Name6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1Nc1cccc(-c2csc(-c3cccnc3)n2)c1
InChIInChI=1S/C18H11ClN6O2S/c19-16-15(25(26)27)17(22-10-21-16)23-13-5-1-3-11(7-13)14-9-28-18(24-14)12-4-2-6-20-8-12/h1-10H,(H,21,22,23)
InChIKeySFKOQTNQBSOFSB-UHFFFAOYSA-N
XLogP4.97
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.97
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'}

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Related Compounds

6-chloro-5-nitro-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrimidin-4-amine
CID 108779975
N-(6-chloro-5-nitropyrimidin-4-yl)-4-phenyl-1,3-thiazol-2-amine
CID 108779456
6-phenyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779791
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
CID 108771401
4-methyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 108784245
4-(dimethylamino)-3-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748555
5-benzyl-2,6-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779811
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (CID 108779825) is 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1Nc1cccc(-c2csc(-c3cccnc3)n2)c1.
What is the InChIKey of 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is SFKOQTNQBSOFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN6O2S/c19-16-15(25(26)27)17(22-10-21-16)23-13-5-1-3-11(7-13)14-9-28-18(24-14)12-4-2-6-20-8-12/h1-10H,(H,21,22,23).
What are the key properties of 6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 410.85 g/mol, XLogP of 4.97, 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-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 108779825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).