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

C16H16N6O2S — CID 6539295

IUPACN,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCc1nc(N(C)C)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O2S/c1-10-14(25-16(18-10)21(2)3)13-7-8-17-15(20-13)19-11-5-4-6-12(9-11)22(23)24/h4-9H,1-3H3,(H,17,19,20)
InChIKeyAHXBVGBTNPVUAS-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.63
Rot. Bonds5

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

N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 6539295) has the molecular formula C16H16N6O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID6539295
Molecular FormulaC16H16N6O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC NameN,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCc1nc(N(C)C)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O2S/c1-10-14(25-16(18-10)21(2)3)13-7-8-17-15(20-13)19-11-5-4-6-12(9-11)22(23)24/h4-9H,1-3H3,(H,17,19,20)
InChIKeyAHXBVGBTNPVUAS-UHFFFAOYSA-N
XLogP3.63
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.63
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'}

Analyze N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyc-116
CID 6420138
4-(2-Amino-4-methyl-5-thiazolyl)-N-(3-nitrophenyl)-2-pyrimidinamine
CID 447961
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. 30
CID 6539296
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 31
CID 6539297
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 35
CID 6539300

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 6539295) is N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Cc1nc(N(C)C)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is AHXBVGBTNPVUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S/c1-10-14(25-16(18-10)21(2)3)13-7-8-17-15(20-13)19-11-5-4-6-12(9-11)22(23)24/h4-9H,1-3H3,(H,17,19,20).
What are the key properties of N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 356.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 6539295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).