1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

C17H29N5 — CID 77087702

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCCN1CCCC(CN2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H29N5/c1-2-20-9-3-6-16(14-20)15-21-10-5-11-22(13-12-21)17-18-7-4-8-19-17/h4,7-8,16H,2-3,5-6,9-15H2,1H3
InChIKeyPKINFLDWQVFYTJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.72
Rot. Bonds4

About 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (PubChem CID 77087702) has the molecular formula C17H29N5 and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
PubChem CID77087702
Molecular FormulaC17H29N5
Molecular Weight303.45 g/mol
Exact Mass303.24
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
SMILESCCN1CCCC(CN2CCCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H29N5/c1-2-20-9-3-6-16(14-20)15-21-10-5-11-22(13-12-21)17-18-7-4-8-19-17/h4,7-8,16H,2-3,5-6,9-15H2,1H3
InChIKeyPKINFLDWQVFYTJ-UHFFFAOYSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]pyrimidine
CID 171069848
2-pyrrolidin-1-yl-4-[[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]pyrimidine
CID 51505424
2-[4-(azetidin-3-ylmethyl)piperazin-1-yl]pyrimidine;ethane
CID 171070316
1-propan-2-yl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]piperidin-2-one
CID 138381321
1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
CID 122154431
2-[4-(pyrrolidin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 62370521
2-[4-[(2-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 106740839
1-[(1-benzylpyrrolidin-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 156608186
1-[[(3R)-1-ethylpiperidin-3-yl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 124842615
1-cyclopentyl-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propan-2-ol
CID 154754238
N,N-dimethyl-6-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane-4-sulfonamide
CID 155506467
2-methyl-1-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]propan-2-ol
CID 110932614

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane (CID 77087702) is 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is CCN1CCCC(CN2CCCN(c3ncccn3)CC2)C1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
The InChIKey is PKINFLDWQVFYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5/c1-2-20-9-3-6-16(14-20)15-21-10-5-11-22(13-12-21)17-18-7-4-8-19-17/h4,7-8,16H,2-3,5-6,9-15H2,1H3.
What are the key properties of 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane?
1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane has a molecular weight of 303.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane is sourced from PubChem (CID 77087702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).