N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

C19H13ClN4O2S — CID 21010837

IUPACN-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(Nc3ccc([N+](=O)[O-])cc3Cl)c2c1-c1ccccc1
InChIInChI=1S/C19H13ClN4O2S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-15-8-7-13(24(25)26)9-14(15)20/h2-10H,1H3,(H,21,22,23)
InChIKeyJWLAOLRIYSGFAM-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.97
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine

N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010837) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID21010837
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC NameN-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(Nc3ccc([N+](=O)[O-])cc3Cl)c2c1-c1ccccc1
InChIInChI=1S/C19H13ClN4O2S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-15-8-7-13(24(25)26)9-14(15)20/h2-10H,1H3,(H,21,22,23)
InChIKeyJWLAOLRIYSGFAM-UHFFFAOYSA-N
XLogP5.97
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
CID 21012462
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
5-(4-chlorophenyl)-N-(2-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009828
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011484
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
5-(4-bromophenyl)-N-(4-chloro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009282
N-(2,5-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009656
N-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28695559
N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 110659942

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 21010837) is N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2ncnc(Nc3ccc([N+](=O)[O-])cc3Cl)c2c1-c1ccccc1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JWLAOLRIYSGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c1-11-16(12-5-3-2-4-6-12)17-18(21-10-22-19(17)27-11)23-15-8-7-13(24(25)26)9-14(15)20/h2-10H,1H3,(H,21,22,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine?
N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 396.86 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).