5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole

C22H20ClN5O — CID 108775276

IUPAC5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCc1nc(-c2ccccc2)cc(N2CCN(c3nc4cc(Cl)ccc4o3)CC2)n1
InChIInChI=1S/C22H20ClN5O/c1-15-24-18(16-5-3-2-4-6-16)14-21(25-15)27-9-11-28(12-10-27)22-26-19-13-17(23)7-8-20(19)29-22/h2-8,13-14H,9-12H2,1H3
InChIKeyAMHGYEKAJPWEBO-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.57
Rot. Bonds3

About 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole

5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole (PubChem CID 108775276) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
PubChem CID108775276
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
SMILESCc1nc(-c2ccccc2)cc(N2CCN(c3nc4cc(Cl)ccc4o3)CC2)n1
InChIInChI=1S/C22H20ClN5O/c1-15-24-18(16-5-3-2-4-6-16)14-21(25-15)27-9-11-28(12-10-27)22-26-19-13-17(23)7-8-20(19)29-22/h2-8,13-14H,9-12H2,1H3
InChIKeyAMHGYEKAJPWEBO-UHFFFAOYSA-N
XLogP4.57
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
5-chloro-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 119084724
5-chloro-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1,3-benzoxazole
CID 108776801
2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
5-phenyl-2-piperidin-1-yl-1,3-benzoxazole
CID 102300837
5-chloro-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-benzoxazole
CID 171335686
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 108775294
[1-(5-chloro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanol
CID 172882629
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 16812294

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole (CID 108775276) is 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole is Cc1nc(-c2ccccc2)cc(N2CCN(c3nc4cc(Cl)ccc4o3)CC2)n1.
What is the InChIKey of 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
The InChIKey is AMHGYEKAJPWEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-15-24-18(16-5-3-2-4-6-16)14-21(25-15)27-9-11-28(12-10-27)22-26-19-13-17(23)7-8-20(19)29-22/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole?
5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole has a molecular weight of 405.89 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 108775276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).