4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol

C20H18ClN3O — CID 155345009

IUPAC4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol
SMILESOc1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C20H18ClN3O/c21-19-17-10-11-24(12-14-4-2-1-3-5-14)13-18(17)22-20(23-19)15-6-8-16(25)9-7-15/h1-9,25H,10-13H2
InChIKeyXXOFPNASJQKKSB-UHFFFAOYSA-N
MW351.84 g/mol
LogP4.06
Rot. Bonds3

About 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol

4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol (PubChem CID 155345009) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol.

Molecular Properties

Compound Name4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol
PubChem CID155345009
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol
SMILESOc1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cc1
InChIInChI=1S/C20H18ClN3O/c21-19-17-10-11-24(12-14-4-2-1-3-5-14)13-18(17)22-20(23-19)15-6-8-16(25)9-7-15/h1-9,25H,10-13H2
InChIKeyXXOFPNASJQKKSB-UHFFFAOYSA-N
XLogP4.06
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)phenol
CID 137299237
4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 174166624
2-benzyl-5,6-dichloro-3,4-dihydro-1H-benzo[b][1,7]naphthyridine
CID 10569367
4-(aminomethyl)-7-benzyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 83870664
7-benzyl-2-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 11235783
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
6-[(1-benzylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912222
7-benzyl-4-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 58378136
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146
7-benzyl-2-(methoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135997459
7-benzyl-2-N,2-N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 20825762
4-[7-benzyl-2-(diethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzonitrile
CID 46206529

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol?
The IUPAC name of 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol (CID 155345009) is 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol.
What is the SMILES notation for 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol?
The canonical SMILES for 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol is Oc1ccc(-c2nc(Cl)c3c(n2)CN(Cc2ccccc2)CC3)cc1.
What is the InChIKey of 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol?
The InChIKey is XXOFPNASJQKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O/c21-19-17-10-11-24(12-14-4-2-1-3-5-14)13-18(17)22-20(23-19)15-6-8-16(25)9-7-15/h1-9,25H,10-13H2.
What are the key properties of 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol?
4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol has a molecular weight of 351.84 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-4-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenol is sourced from PubChem (CID 155345009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).