5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine

C20H16N6O2S — CID 108775791

IUPAC5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O2S/c21-18-17(26(27)28)19(24-12-23-18)22-10-13-5-4-8-15(9-13)20-25-16(11-29-20)14-6-2-1-3-7-14/h1-9,11-12H,10H2,(H3,21,22,23,24)
InChIKeyHORJKKPUHKOMPC-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.37
Rot. Bonds6

About 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine

5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine (PubChem CID 108775791) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
PubChem CID108775791
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O2S/c21-18-17(26(27)28)19(24-12-23-18)22-10-13-5-4-8-15(9-13)20-25-16(11-29-20)14-6-2-1-3-7-14/h1-9,11-12H,10H2,(H3,21,22,23,24)
InChIKeyHORJKKPUHKOMPC-UHFFFAOYSA-N
XLogP4.37
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.37
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

4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
CID 108775747
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 54774026
ethyl 4-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methylamino]pyrimidine-5-carboxylate
CID 108775811
3-chloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]quinoxalin-2-amine
CID 108775820
1-(3-chlorophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 108775789
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
6-chloro-N-[[4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidin-4-amine
CID 108771401
(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine (CID 108775791) is 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine is Nc1ncnc(NCc2cccc(-c3nc(-c4ccccc4)cs3)c2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine?
The InChIKey is HORJKKPUHKOMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c21-18-17(26(27)28)19(24-12-23-18)22-10-13-5-4-8-15(9-13)20-25-16(11-29-20)14-6-2-1-3-7-14/h1-9,11-12H,10H2,(H3,21,22,23,24).
What are the key properties of 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine?
5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine has a molecular weight of 404.46 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 108775791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).