(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone

C18H28N4O — CID 72857986

IUPAC(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C18H28N4O/c1-2-17-19-13-15(14-20-17)18(23)22-10-6-9-21(11-12-22)16-7-4-3-5-8-16/h13-14,16H,2-12H2,1H3
InChIKeyCUGKSULQBWWQNY-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.52
Rot. Bonds3

About (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone

(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone (PubChem CID 72857986) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
PubChem CID72857986
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone
SMILESCCc1ncc(C(=O)N2CCCN(C3CCCCC3)CC2)cn1
InChIInChI=1S/C18H28N4O/c1-2-17-19-13-15(14-20-17)18(23)22-10-6-9-21(11-12-22)16-7-4-3-5-8-16/h13-14,16H,2-12H2,1H3
InChIKeyCUGKSULQBWWQNY-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone?
The IUPAC name of (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone (CID 72857986) is (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone.
What is the SMILES notation for (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone?
The canonical SMILES for (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone is CCc1ncc(C(=O)N2CCCN(C3CCCCC3)CC2)cn1.
What is the InChIKey of (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone?
The InChIKey is CUGKSULQBWWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-2-17-19-13-15(14-20-17)18(23)22-10-6-9-21(11-12-22)16-7-4-3-5-8-16/h13-14,16H,2-12H2,1H3.
What are the key properties of (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone?
(4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone has a molecular weight of 316.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-1,4-diazepan-1-yl)-(2-ethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72857986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).