4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C18H13FN6O2S — CID 22528588

IUPAC4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H13FN6O2S/c19-12-7-5-11(6-8-12)9-20-16-15(25(26)27)17(22-10-21-16)24-18-23-13-3-1-2-4-14(13)28-18/h1-8,10H,9H2,(H2,20,21,22,23,24)
InChIKeyWNOVHNRWHYQYNM-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.49
Rot. Bonds6

About 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22528588) has the molecular formula C18H13FN6O2S and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22528588
Molecular FormulaC18H13FN6O2S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Name4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1
InChIInChI=1S/C18H13FN6O2S/c19-12-7-5-11(6-8-12)9-20-16-15(25(26)27)17(22-10-21-16)24-18-23-13-3-1-2-4-14(13)28-18/h1-8,10H,9H2,(H2,20,21,22,23,24)
InChIKeyWNOVHNRWHYQYNM-UHFFFAOYSA-N
XLogP4.49
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.49
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-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19146028
4-N-(1,3-benzothiazol-2-yl)-6-N-butyl-5-nitropyrimidine-4,6-diamine
CID 23486728
4-N-(1,3-benzothiazol-2-yl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480145
4-N-benzhydryl-6-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22528526
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526031
4-N-(1,3-benzothiazol-2-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484201
6-N-(1,3-benzothiazol-2-yl)-4-N-benzyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477994
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537665
4-N-(1,3-benzothiazol-2-yl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528579
4-N-(1,3-benzothiazol-2-yl)-6-N-(2-chloro-3-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22528610
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 22528588) is 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1nc2ccccc2s1.
What is the InChIKey of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is WNOVHNRWHYQYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2S/c19-12-7-5-11(6-8-12)9-20-16-15(25(26)27)17(22-10-21-16)24-18-23-13-3-1-2-4-14(13)28-18/h1-8,10H,9H2,(H2,20,21,22,23,24).
What are the key properties of 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 396.41 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-2-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22528588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).