8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

C25H25ClFN3O4 — CID 130445713

IUPAC8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)CCC(Cc1ccc(F)cc1)C(Oc1cccc(Cl)c1)=N2
InChIInChI=1S/C25H25ClFN3O4/c1-29-22-21(24(32)30(25(29)33)12-3-13-31)11-8-17(14-16-6-9-19(27)10-7-16)23(28-22)34-20-5-2-4-18(26)15-20/h2,4-7,9-10,15,17,31H,3,8,11-14H2,1H3
InChIKeyTYKDYWUNYNANLY-UHFFFAOYSA-N
MW485.94 g/mol
LogP3.64
Rot. Bonds6

About 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (PubChem CID 130445713) has the molecular formula C25H25ClFN3O4 and a molecular weight of 485.94 g/mol. Its IUPAC name is 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.

Molecular Properties

Compound Name8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
PubChem CID130445713
Molecular FormulaC25H25ClFN3O4
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCn1c2c(c(=O)n(CCCO)c1=O)CCC(Cc1ccc(F)cc1)C(Oc1cccc(Cl)c1)=N2
InChIInChI=1S/C25H25ClFN3O4/c1-29-22-21(24(32)30(25(29)33)12-3-13-31)11-8-17(14-16-6-9-19(27)10-7-16)23(28-22)34-20-5-2-4-18(26)15-20/h2,4-7,9-10,15,17,31H,3,8,11-14H2,1H3
InChIKeyTYKDYWUNYNANLY-UHFFFAOYSA-N
XLogP3.64
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 144707524
6-benzyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 135268669
7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 123982137
7-benzyl-1-methyl-3-[3-(methylaminooxy)propyl]-8-propan-2-yloxy-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
CID 123603344
7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112867
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403115
7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1-(3-hydroxypropyl)-3-methyl-8,9-dihydropurine-2,6-dione
CID 129112296
6-butyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 129113175
6-butoxy-5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 129113519
7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-8,9-dihydropurine-2,6-dione
CID 129112068
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[[3-(trifluoromethoxy)phenyl]methylsulfonyl]purine-2,6-dione
CID 90440864
8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 162570477

Frequently Asked Questions

What is the IUPAC name of 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The IUPAC name of 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (CID 130445713) is 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.
What is the SMILES notation for 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The canonical SMILES for 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is Cn1c2c(c(=O)n(CCCO)c1=O)CCC(Cc1ccc(F)cc1)C(Oc1cccc(Cl)c1)=N2.
What is the InChIKey of 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The InChIKey is TYKDYWUNYNANLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-29-22-21(24(32)30(25(29)33)12-3-13-31)11-8-17(14-16-6-9-19(27)10-7-16)23(28-22)34-20-5-2-4-18(26)15-20/h2,4-7,9-10,15,17,31H,3,8,11-14H2,1H3.
What are the key properties of 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione has a molecular weight of 485.94 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorophenoxy)-7-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is sourced from PubChem (CID 130445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).