2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol

C19H14N4O3S — CID 21012462

IUPAC2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
SMILESCc1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1-c1ccccc1
InChIInChI=1S/C19H14N4O3S/c1-11-16(12-5-3-2-4-6-12)17-18(20-10-21-19(17)27-11)22-14-9-13(23(25)26)7-8-15(14)24/h2-10,24H,1H3,(H,20,21,22)
InChIKeyIOFVEYWWIMGAEE-UHFFFAOYSA-N
MW378.41 g/mol
LogP5.02
Rot. Bonds4

About 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol

2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol (PubChem CID 21012462) has the molecular formula C19H14N4O3S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol.

Molecular Properties

Compound Name2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
PubChem CID21012462
Molecular FormulaC19H14N4O3S
Molecular Weight378.41 g/mol
Exact Mass378.08
IUPAC Name2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
SMILESCc1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1-c1ccccc1
InChIInChI=1S/C19H14N4O3S/c1-11-16(12-5-3-2-4-6-12)17-18(20-10-21-19(17)27-11)22-14-9-13(23(25)26)7-8-15(14)24/h2-10,24H,1H3,(H,20,21,22)
InChIKeyIOFVEYWWIMGAEE-UHFFFAOYSA-N
XLogP5.02
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 21010837
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
2-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011484
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472
4-chloro-2-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011500
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471
2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
CID 21010275
N-(2,5-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009656

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol?
The IUPAC name of 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol (CID 21012462) is 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol.
What is the SMILES notation for 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol?
The canonical SMILES for 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol is Cc1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1-c1ccccc1.
What is the InChIKey of 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol?
The InChIKey is IOFVEYWWIMGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S/c1-11-16(12-5-3-2-4-6-12)17-18(20-10-21-19(17)27-11)22-14-9-13(23(25)26)7-8-15(14)24/h2-10,24H,1H3,(H,20,21,22).
What are the key properties of 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol?
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol has a molecular weight of 378.41 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol is sourced from PubChem (CID 21012462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).