3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

C18H17ClN4O2 — CID 155952188

IUPAC3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1coc(-c3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C18H17ClN4O2/c19-13-3-1-12(2-4-13)17-22-14(10-25-17)9-23-11-21-16-6-8-20-7-5-15(16)18(23)24/h1-4,10-11,20H,5-9H2
InChIKeyYBFNFFDXMOERJA-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.29
Rot. Bonds3

About 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one

3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (PubChem CID 155952188) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
PubChem CID155952188
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1c2c(ncn1Cc1coc(-c3ccc(Cl)cc3)n1)CCNCC2
InChIInChI=1S/C18H17ClN4O2/c19-13-3-1-12(2-4-13)17-22-14(10-25-17)9-23-11-21-16-6-8-20-7-5-15(16)18(23)24/h1-4,10-11,20H,5-9H2
InChIKeyYBFNFFDXMOERJA-UHFFFAOYSA-N
XLogP2.29
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 43058473
1-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]pyrrolidine-3,4-diol
CID 106672993
3-[(6-phenoxypyridazin-3-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one
CID 167923290
3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 39014426
11-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 38849760
3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 31688381
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]quinazolin-4-one
CID 18282371
2-(4-chlorophenyl)-4-[(3-methylpiperazin-1-yl)methyl]-1,3-oxazole;hydrochloride
CID 119924520
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6-methylquinazolin-4-one
CID 46484281
3-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
CID 24873026
3-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483776
2-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995020

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one (CID 155952188) is 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is O=c1c2c(ncn1Cc1coc(-c3ccc(Cl)cc3)n1)CCNCC2.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is YBFNFFDXMOERJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c19-13-3-1-12(2-4-13)17-22-14(10-25-17)9-23-11-21-16-6-8-20-7-5-15(16)18(23)24/h1-4,10-11,20H,5-9H2.
What are the key properties of 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one?
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 356.81 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 155952188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).