[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

C21H26N4O2 — CID 97443810

IUPAC[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)ncn1
InChIInChI=1S/C21H26N4O2/c1-2-18-14-20(23-15-22-18)24-8-10-25(11-9-24)21(26)17-7-12-27-19-6-4-3-5-16(19)13-17/h3-6,14-15,17H,2,7-13H2,1H3/t17-/m1/s1
InChIKeyPQKIXTMLEVERPR-QGZVFWFLSA-N
MW366.47 g/mol
LogP2.33
Rot. Bonds3

About [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (PubChem CID 97443810) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
PubChem CID97443810
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESCCc1cc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)ncn1
InChIInChI=1S/C21H26N4O2/c1-2-18-14-20(23-15-22-18)24-8-10-25(11-9-24)21(26)17-7-12-27-19-6-4-3-5-16(19)13-17/h3-6,14-15,17H,2,7-13H2,1H3/t17-/m1/s1
InChIKeyPQKIXTMLEVERPR-QGZVFWFLSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
1-[4-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 91785161
2-methyl-5-[4-[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]piperazin-1-yl]pyridazin-3-one
CID 97271968
[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
1-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-2-indazol-1-ylethanone
CID 91764065
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97284491
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
CID 155938932
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755
[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72897722
(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72939982

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The IUPAC name of [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (CID 97443810) is [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.
What is the SMILES notation for [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The canonical SMILES for [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is CCc1cc(N2CCN(C(=O)[C@@H]3CCOc4ccccc4C3)CC2)ncn1.
What is the InChIKey of [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The InChIKey is PQKIXTMLEVERPR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-18-14-20(23-15-22-18)24-8-10-25(11-9-24)21(26)17-7-12-27-19-6-4-3-5-16(19)13-17/h3-6,14-15,17H,2,7-13H2,1H3/t17-/m1/s1.
What are the key properties of [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is sourced from PubChem (CID 97443810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).