4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine

C19H13N7O2S — CID 52940995

IUPAC4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C19H13N7O2S/c27-26(28)16-9-21-19(24-12-1-3-14-11(7-12)5-6-20-14)25-18(16)23-13-2-4-15-17(8-13)29-10-22-15/h1-10,20H,(H2,21,23,24,25)
InChIKeySANYXBNPSCQKPR-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.96
Rot. Bonds5

About 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine

4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 52940995) has the molecular formula C19H13N7O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID52940995
Molecular FormulaC19H13N7O2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2ncsc2c1
InChIInChI=1S/C19H13N7O2S/c27-26(28)16-9-21-19(24-12-1-3-14-11(7-12)5-6-20-14)25-18(16)23-13-2-4-15-17(8-13)29-10-22-15/h1-10,20H,(H2,21,23,24,25)
InChIKeySANYXBNPSCQKPR-UHFFFAOYSA-N
XLogP4.96
TPSA121.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.96
H-Bond Donors ≤ 53
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

N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
N-(4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840853
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23366741
[3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]carbamic acid
CID 90358710
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
N-(2-fluoro-4-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840865
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
4-[2-[[2-(1,3-benzothiazol-6-ylamino)-5-bromopyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 10118088
4-(1,3-benzothiazol-6-ylamino)-2-methylsulfinyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 141354229
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
N-[2-(2-nitrophenyl)ethyl]-1,3-benzothiazol-6-amine
CID 107804837

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine (CID 52940995) is 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2ncsc2c1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is SANYXBNPSCQKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N7O2S/c27-26(28)16-9-21-19(24-12-1-3-14-11(7-12)5-6-20-14)25-18(16)23-13-2-4-15-17(8-13)29-10-22-15/h1-10,20H,(H2,21,23,24,25).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine?
4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 403.43 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-2-N-(1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 52940995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).