2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

C20H23N5O3 — CID 66747786

IUPAC2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3onc4ccccc34)CC2)ncn1
InChIInChI=1S/C20H23N5O3/c1-14(2)12-27-18-11-17(21-13-22-18)24-7-9-25(10-8-24)20(26)19-15-5-3-4-6-16(15)23-28-19/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyBJDVKSFLQRBTBC-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.62
Rot. Bonds5

About 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone

2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 66747786) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID66747786
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCC(C)COc1cc(N2CCN(C(=O)c3onc4ccccc34)CC2)ncn1
InChIInChI=1S/C20H23N5O3/c1-14(2)12-27-18-11-17(21-13-22-18)24-7-9-25(10-8-24)20(26)19-15-5-3-4-6-16(15)23-28-19/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyBJDVKSFLQRBTBC-UHFFFAOYSA-N
XLogP2.62
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1-methyl-5-phenylpyrazol-3-yl)-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56650707
[2-hydroxy-4-(trifluoromethyl)phenyl]-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56653091
tert-butyl-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 66747782
2-[3-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 56653805
tert-butyl N-[(1R)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 56640791
4-fluoro-N-[2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 56654151
[4-[6-(4-amino-3-chlorophenyl)-3-pyridinyl]piperazin-1-yl]-(2,1-benzoxazol-3-yl)methanone
CID 171676091
2-(1,2-benzoxazol-3-yl)-1-[4-(6-cyclobutyloxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 66747661
2-(2-chlorophenyl)-1-[4-(6-ethoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133464156
1-(5-fluoro-1H-indol-3-yl)-2-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 56653804
2,1-benzoxazol-3-yl-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95509772
[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-(2-chlorophenyl)methanone
CID 83287821

Frequently Asked Questions

What is the IUPAC name of 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 66747786) is 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is CC(C)COc1cc(N2CCN(C(=O)c3onc4ccccc34)CC2)ncn1.
What is the InChIKey of 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is BJDVKSFLQRBTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(2)12-27-18-11-17(21-13-22-18)24-7-9-25(10-8-24)20(26)19-15-5-3-4-6-16(15)23-28-19/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone?
2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 381.44 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzoxazol-3-yl-[4-[6-(2-methylpropoxy)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66747786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).