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

C18H16ClN5O — CID 24929188

IUPAC3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESOc1ccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c(Cl)c1
InChIInChI=1S/C18H16ClN5O/c19-16-5-15(25)2-1-12(16)9-24-4-3-17-14(10-24)8-22-18(23-17)13-6-20-11-21-7-13/h1-2,5-8,11,25H,3-4,9-10H2
InChIKeyZGVQCZCVQYVUSG-UHFFFAOYSA-N
MW353.81 g/mol
LogP2.85
Rot. Bonds3

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

3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (PubChem CID 24929188) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.

Molecular Properties

Compound Name3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
PubChem CID24929188
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
SMILESOc1ccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c(Cl)c1
InChIInChI=1S/C18H16ClN5O/c19-16-5-15(25)2-1-12(16)9-24-4-3-17-14(10-24)8-22-18(23-17)13-6-20-11-21-7-13/h1-2,5-8,11,25H,3-4,9-10H2
InChIKeyZGVQCZCVQYVUSG-UHFFFAOYSA-N
XLogP2.85
TPSA75.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-3-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929125
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928507
6-[(3-fluoro-4-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915766
6-[(4-methyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917088
6-[(5-chlorofuran-2-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912826
6-[(5-chloro-1H-indol-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910348
6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911419
6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915976
2-pyrimidin-5-yl-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917298
6-[(2,5-dimethoxyphenyl)methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928810
2-nitro-6-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929671
2-pyrimidin-5-yl-6-[(2-thiophen-3-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915850

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The IUPAC name of 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol (CID 24929188) is 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol.
What is the SMILES notation for 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The canonical SMILES for 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is Oc1ccc(CN2CCc3nc(-c4cncnc4)ncc3C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
The InChIKey is ZGVQCZCVQYVUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O/c19-16-5-15(25)2-1-12(16)9-24-4-3-17-14(10-24)8-22-18(23-17)13-6-20-11-21-7-13/h1-2,5-8,11,25H,3-4,9-10H2.
What are the key properties of 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol?
3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol has a molecular weight of 353.81 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol is sourced from PubChem (CID 24929188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).