2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C15H14ClN3O2 — CID 166658313

IUPAC2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1c2cnc(Nc3cccc(Cl)c3)nc2CCCC1O
InChIInChI=1S/C15H14ClN3O2/c16-9-3-1-4-10(7-9)18-15-17-8-11-12(19-15)5-2-6-13(20)14(11)21/h1,3-4,7-8,13,20H,2,5-6H2,(H,17,18,19)
InChIKeyDOJAOPGNMMMGHM-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.75
Rot. Bonds2

About 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 166658313) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID166658313
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1c2cnc(Nc3cccc(Cl)c3)nc2CCCC1O
InChIInChI=1S/C15H14ClN3O2/c16-9-3-1-4-10(7-9)18-15-17-8-11-12(19-15)5-2-6-13(20)14(11)21/h1,3-4,7-8,13,20H,2,5-6H2,(H,17,18,19)
InChIKeyDOJAOPGNMMMGHM-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-cyclopropylpyrimidin-2-amine
CID 126516203
3-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 169316254
2-(3-chloroanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250380
2-(3-chloroanilino)-N-cycloheptylpyrimidine-5-carboxamide
CID 109263115
ethyl 2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 57389490
methyl 2-[[2-(3-chloroanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-methylamino]acetate
CID 57388826
7-(3-chlorophenyl)-2-(4-methylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 17168355
[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 58168920
2-(3-chloroanilino)-N-(3-chlorophenyl)pyrimidine-5-carboxamide
CID 109268705
N-(3-chlorophenyl)-5-[(cyclopentylmethylamino)methyl]-4-propan-2-ylpyrimidin-2-amine;hydrochloride
CID 11639816
1-[4-[2-(3-chloroanilino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254682
1-[(3R)-3-[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174676

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 166658313) is 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1c2cnc(Nc3cccc(Cl)c3)nc2CCCC1O.
What is the InChIKey of 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is DOJAOPGNMMMGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-9-3-1-4-10(7-9)18-15-17-8-11-12(19-15)5-2-6-13(20)14(11)21/h1,3-4,7-8,13,20H,2,5-6H2,(H,17,18,19).
What are the key properties of 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 303.75 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-6-hydroxy-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 166658313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).