N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C15H14N6O2S — CID 6539296

IUPACN,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C15H14N6O2S/c1-9-13(24-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(8-10)21(22)23/h3-8H,1-2H3,(H,16,18)(H,17,19,20)
InChIKeyAXAQVNRYNMCZCK-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.60
Rot. Bonds5

About N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 6539296) has the molecular formula C15H14N6O2S and a molecular weight of 342.38 g/mol. Its IUPAC name is N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID6539296
Molecular FormulaC15H14N6O2S
Molecular Weight342.38 g/mol
Exact Mass342.09
IUPAC NameN,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C15H14N6O2S/c1-9-13(24-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(8-10)21(22)23/h3-8H,1-2H3,(H,16,18)(H,17,19,20)
InChIKeyAXAQVNRYNMCZCK-UHFFFAOYSA-N
XLogP3.60
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.60
H-Bond Donors ≤ 52
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

4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine
CID 447961
4-(2,4-Dimethyl-Thiazol-5-Yl)-Pyrimidin-2-Ylamine
CID 447956
Asnuciclib
CID 71561915
CDK Inhibitor, 6
CID 11595939
CDK Inhibitor, 3
CID 11675224
N-(4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL)-N',N'-dimethyl-benzene-1,4-diamine
CID 447962
2-Pyrimidinamine, 4-(2,4-dimethyl-5-thiazolyl)-N-phenyl-
CID 6539280
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-fluorophenyl)pyrimidin-2-amine
CID 6539285
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(4-fluorophenyl)pyrimidin-2-amine
CID 6539286
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 6539293
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 29
CID 6539295
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 31
CID 6539297

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 6539296) is N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is AXAQVNRYNMCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S/c1-9-13(24-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(8-10)21(22)23/h3-8H,1-2H3,(H,16,18)(H,17,19,20).
What are the key properties of N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 342.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 6539296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).