5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

C18H16ClN3O — CID 58076753

IUPAC5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESClc1cccc(C2CCCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C18H16ClN3O/c19-14-5-1-3-12(9-14)13-4-2-6-17-16(10-13)22-18(23-17)15-7-8-20-11-21-15/h1,3,5,7-9,11,13H,2,4,6,10H2
InChIKeyLLQQLRRQXZKXOZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.45
Rot. Bonds2

About 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole

5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (PubChem CID 58076753) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
PubChem CID58076753
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole
SMILESClc1cccc(C2CCCc3oc(-c4ccncn4)nc3C2)c1
InChIInChI=1S/C18H16ClN3O/c19-14-5-1-3-12(9-14)13-4-2-6-17-16(10-13)22-18(23-17)15-7-8-20-11-21-15/h1,3,5,7-9,11,13H,2,4,6,10H2
InChIKeyLLQQLRRQXZKXOZ-UHFFFAOYSA-N
XLogP4.45
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Phenyl-1-(5-(pyrimidin-4-yl)oxazol-2-yl)heptan-1-one
CID 11290604
[1-[[2-(3-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 5309347
N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline
CID 46444035
N-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 46993591
2-(2-Chlorophenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazole
CID 48392490
5-{[{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]methyl}-N-methylpyrimidin-2-amine
CID 56756336
4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-(cyclopropylmethyl)pyrimidin-2-amine
CID 9885556
N-(cyclopropylmethyl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-oxazol-5-yl]pyrimidin-2-amine
CID 9908573
4-[2-(2-aminopropan-2-yl)-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 20594044
4-(4-Fluorophenyl)-5-pyrimidin-4-yl-1,3-oxazole
CID 21704190
3-[5-(2-Chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-oxazol-4-yl]-2-fluoroaniline
CID 57989940
5-(3-Fluoro-5-methylphenyl)-2-pyrimidin-4-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 58076805

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole (CID 58076753) is 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is Clc1cccc(C2CCCc3oc(-c4ccncn4)nc3C2)c1.
What is the InChIKey of 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
The InChIKey is LLQQLRRQXZKXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-14-5-1-3-12(9-14)13-4-2-6-17-16(10-13)22-18(23-17)15-7-8-20-11-21-15/h1,3,5,7-9,11,13H,2,4,6,10H2.
What are the key properties of 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole?
5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole has a molecular weight of 325.80 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 58076753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).