6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine

C17H17N5O2S — CID 133337181

IUPAC6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC(C)c2ncc(C)s2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O2S/c1-10-7-15(20-12(3)17-18-9-11(2)25-17)21-16(19-10)13-5-4-6-14(8-13)22(23)24/h4-9,12H,1-3H3,(H,19,20,21)
InChIKeyXHDJTIVFWOMVAJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.30
Rot. Bonds5

About 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine

6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 133337181) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
PubChem CID133337181
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
SMILESCc1cc(NC(C)c2ncc(C)s2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H17N5O2S/c1-10-7-15(20-12(3)17-18-9-11(2)25-17)21-16(19-10)13-5-4-6-14(8-13)22(23)24/h4-9,12H,1-3H3,(H,19,20,21)
InChIKeyXHDJTIVFWOMVAJ-UHFFFAOYSA-N
XLogP4.30
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.30
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-methyl-2-(3-nitrophenyl)-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]pyrimidin-4-amine
CID 133363935
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]-1-phenylbutan-2-ol
CID 133400183
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 52675329
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
CID 112697264
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
N-[1-(furan-2-yl)-2-methoxyethyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133336545

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine (CID 133337181) is 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine is Cc1cc(NC(C)c2ncc(C)s2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
The InChIKey is XHDJTIVFWOMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-10-7-15(20-12(3)17-18-9-11(2)25-17)21-16(19-10)13-5-4-6-14(8-13)22(23)24/h4-9,12H,1-3H3,(H,19,20,21).
What are the key properties of 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine?
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 355.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 133337181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).