(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone

C20H30N4O — CID 135106483

IUPAC(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone
SMILESCC/C(C)=C/CCN1CCCN(C(=O)c2cnc(C3CC3)nc2)CC1
InChIInChI=1S/C20H30N4O/c1-3-16(2)6-4-9-23-10-5-11-24(13-12-23)20(25)18-14-21-19(22-15-18)17-7-8-17/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-6+
InChIKeyOTOCMZUWOWVESR-OMCISZLKSA-N
MW342.49 g/mol
LogP3.25
Rot. Bonds6

About (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone

(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone (PubChem CID 135106483) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone
PubChem CID135106483
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone
SMILESCC/C(C)=C/CCN1CCCN(C(=O)c2cnc(C3CC3)nc2)CC1
InChIInChI=1S/C20H30N4O/c1-3-16(2)6-4-9-23-10-5-11-24(13-12-23)20(25)18-14-21-19(22-15-18)17-7-8-17/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-6+
InChIKeyOTOCMZUWOWVESR-OMCISZLKSA-N
XLogP3.25
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-cyclopropylpyrimidin-5-yl)-[4-(2-imidazol-1-ylethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 171321520
(2-cyclopropylpyrimidin-5-yl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154918673
(2-cyclopropylpyrimidin-5-yl)-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
CID 134704250
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431
[4-(4-methylpent-3-enyl)-1,4-diazepan-1-yl]-(4-methyl-3-pyridinyl)methanone
CID 134714090
(2-cyclopropylpyrimidin-5-yl)-(3-ethyl-4-propan-2-ylpiperazin-1-yl)methanone
CID 72911490
(2-cyclopropylpyrimidin-5-yl)-[4-[(1R)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
CID 96572285
(2-cyclopropylpyrimidin-5-yl)-[(3S)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 125026604
(2-cyclopropylpyrimidin-5-yl)-[3-(pyridin-3-ylmethyl)piperidin-1-yl]methanone
CID 110103373
1-[4-[2-(4-ethylpiperazin-1-yl)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254149
[4-(2-methoxyethyl)piperazin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 72900903
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone (CID 135106483) is (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone is CC/C(C)=C/CCN1CCCN(C(=O)c2cnc(C3CC3)nc2)CC1.
What is the InChIKey of (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OTOCMZUWOWVESR-OMCISZLKSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-16(2)6-4-9-23-10-5-11-24(13-12-23)20(25)18-14-21-19(22-15-18)17-7-8-17/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-6+.
What are the key properties of (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone?
(2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 342.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropylpyrimidin-5-yl)-[4-[(E)-4-methylhex-3-enyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135106483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).