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

C16H15N5O3S — CID 10089699

IUPAC3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
SMILESCc1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3S/c1-9-4-5-11(8-13(9)21(23)24)18-15-17-7-6-12(19-15)14-10(2)20(3)16(22)25-14/h4-8H,1-3H3,(H,17,18,19)
InChIKeyDMCVVJAYVRAPRW-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.17
Rot. Bonds4

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

3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one (PubChem CID 10089699) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
PubChem CID10089699
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
SMILESCc1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3S/c1-9-4-5-11(8-13(9)21(23)24)18-15-17-7-6-12(19-15)14-10(2)20(3)16(22)25-14/h4-8H,1-3H3,(H,17,18,19)
InChIKeyDMCVVJAYVRAPRW-UHFFFAOYSA-N
XLogP3.17
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.17
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

CDK Inhibitor, 12
CID 11244207
4-Methyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 3474733
2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine
CID 10686149
N-(2-Methyl-5-nitro-phenyl)-2-(4-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1176955
N-(4-methyl-2-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 9104680
5-[(2-Methyl-5-nitroanilino)methyl]-2-(methylthio)-4-pyrimidinamine
CID 24747271
N-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 155534846
4-(4-Nitrophenyl)pyrimidin-2-amine
CID 2824420
N-(4-nitrobenzyl)-N-(2-pyrimidinyl)amine
CID 22569285
1-[3-(Dimethylamino)propyl]-3-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]urea
CID 44395791
5-fluoro-N-(2-methyl-5-nitrophenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 141481686
4-(2-Nitrophenyl)pyrimidin-2-amine
CID 12149476

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The IUPAC name of 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one (CID 10089699) is 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one.
What is the SMILES notation for 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The canonical SMILES for 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one is Cc1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The InChIKey is DMCVVJAYVRAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c1-9-4-5-11(8-13(9)21(23)24)18-15-17-7-6-12(19-15)14-10(2)20(3)16(22)25-14/h4-8H,1-3H3,(H,17,18,19).
What are the key properties of 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one has a molecular weight of 357.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[2-(4-methyl-3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 10089699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).