4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine

C15H13N5O2S — CID 6539293

IUPAC4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
InChIKeyDEIGLICSSNUYPO-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.87
Rot. Bonds4

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

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (PubChem CID 6539293) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
PubChem CID6539293
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
SMILESCc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
InChIKeyDEIGLICSSNUYPO-UHFFFAOYSA-N
XLogP3.87
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.87
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

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
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
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
N-(3-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 6539282
N-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 6539283
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
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 29
CID 6539295
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 30
CID 6539296
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 31
CID 6539297

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The IUPAC name of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine (CID 6539293) is 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is Cc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
The InChIKey is DEIGLICSSNUYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19).
What are the key properties of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine?
4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine has a molecular weight of 327.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(3-nitrophenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).