[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone

C29H24ClN5O2 — CID 46076336

IUPAC[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C29H24ClN5O2/c30-23-14-8-7-13-22(23)29(36)35-17-15-34(16-18-35)27-25-26(21-11-5-2-6-12-21)33-37-28(25)32-24(31-27)19-20-9-3-1-4-10-20/h1-14H,15-19H2
InChIKeyHTGPCGRDYOJYNE-UHFFFAOYSA-N
MW510.00 g/mol
LogP5.49
Rot. Bonds5

About [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone

[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone (PubChem CID 46076336) has the molecular formula C29H24ClN5O2 and a molecular weight of 510.00 g/mol. Its IUPAC name is [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
PubChem CID46076336
Molecular FormulaC29H24ClN5O2
Molecular Weight510.00 g/mol
Exact Mass509.16
IUPAC Name[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C29H24ClN5O2/c30-23-14-8-7-13-22(23)29(36)35-17-15-34(16-18-35)27-25-26(21-11-5-2-6-12-21)33-37-28(25)32-24(31-27)19-20-9-3-1-4-10-20/h1-14H,15-19H2
InChIKeyHTGPCGRDYOJYNE-UHFFFAOYSA-N
XLogP5.49
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 46076596
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 42874931
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814
[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 46076369
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-chloroethanone
CID 42874835
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42874951
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 42874949
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
1-[4-[6-benzyl-3-(3-phenoxyphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-phenylmethoxyethanone
CID 42874963
[4-[6-[(4-methylphenyl)methyl]-3-naphthalen-2-yl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42875013

Frequently Asked Questions

What is the IUPAC name of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone (CID 46076336) is [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCN(c2nc(Cc3ccccc3)nc3onc(-c4ccccc4)c23)CC1.
What is the InChIKey of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is HTGPCGRDYOJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O2/c30-23-14-8-7-13-22(23)29(36)35-17-15-34(16-18-35)27-25-26(21-11-5-2-6-12-21)33-37-28(25)32-24(31-27)19-20-9-3-1-4-10-20/h1-14H,15-19H2.
What are the key properties of [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone?
[4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 510.00 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 46076336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).