5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine

C14H12N6O2S — CID 133299726

IUPAC5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NC(c2ccccc2)c2nccs2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O2S/c15-12-10(20(21)22)8-17-14(19-12)18-11(13-16-6-7-23-13)9-4-2-1-3-5-9/h1-8,11H,(H3,15,17,18,19)
InChIKeyZWCPYSMVKHJWIG-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.62
Rot. Bonds5

About 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine

5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 133299726) has the molecular formula C14H12N6O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
PubChem CID133299726
Molecular FormulaC14H12N6O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NC(c2ccccc2)c2nccs2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O2S/c15-12-10(20(21)22)8-17-14(19-12)18-11(13-16-6-7-23-13)9-4-2-1-3-5-9/h1-8,11H,(H3,15,17,18,19)
InChIKeyZWCPYSMVKHJWIG-UHFFFAOYSA-N
XLogP2.62
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
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

2-N-[(3-fluorophenyl)-phenylmethyl]-5-nitropyrimidine-2,4-diamine
CID 133350499
(2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-phenylethanol
CID 95346615
3-methyl-4-nitro-N-[phenyl(1,3-thiazol-2-yl)methyl]aniline
CID 133299712
N-methyl-3-nitro-4-[[phenyl(1,3-thiazol-2-yl)methyl]amino]benzenesulfonamide
CID 133299763
2-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 42950799
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
4-[(4-amino-5-nitropyrimidin-2-yl)amino]-5-phenylpentanoic acid
CID 122064259
6-methyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrazin-2-amine
CID 133470230
5-nitro-2-N-[1-(oxan-4-yloxy)-1-phenylpropan-2-yl]pyrimidine-2,4-diamine
CID 133398475
2-[(4-amino-5-nitropyrimidin-2-yl)amino]butan-1-ol
CID 52992955
2,6-dimethyl-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
CID 133299720

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine (CID 133299726) is 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine is Nc1nc(NC(c2ccccc2)c2nccs2)ncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ZWCPYSMVKHJWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2S/c15-12-10(20(21)22)8-17-14(19-12)18-11(13-16-6-7-23-13)9-4-2-1-3-5-9/h1-8,11H,(H3,15,17,18,19).
What are the key properties of 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 328.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[phenyl(1,3-thiazol-2-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 133299726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).