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

C17H16N6O2S — CID 6539297

IUPAC4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
InChIKeyQHFPQUQWXGDVKK-UHFFFAOYSA-N
MW368.42 g/mol
LogP4.16
Rot. Bonds7

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

4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (PubChem CID 6539297) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
PubChem CID6539297
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine
SMILESC=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIInChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
InChIKeyQHFPQUQWXGDVKK-UHFFFAOYSA-N
XLogP4.16
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
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. 30
CID 6539296
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 35
CID 6539300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The IUPAC name of 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine (CID 6539297) is 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is C=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1.
What is the InChIKey of 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
The InChIKey is QHFPQUQWXGDVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22).
What are the key properties of 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine?
4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine has a molecular weight of 368.42 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-N-prop-2-enyl-1,3-thiazol-2-amine is sourced from PubChem (CID 6539297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).