1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone

C17H27N5O — CID 46992524

IUPAC1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nc(C)nc3c2CCNCC3)CC1
InChIInChI=1S/C17H27N5O/c1-12-20-16-4-8-18-7-3-15(16)17(21-12)19-11-14-5-9-22(10-6-14)13(2)23/h14,18H,3-11H2,1-2H3,(H,19,20,21)
InChIKeySBUYVSIUSZZEQN-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.14
Rot. Bonds3

About 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone

1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone (PubChem CID 46992524) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone
PubChem CID46992524
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2nc(C)nc3c2CCNCC3)CC1
InChIInChI=1S/C17H27N5O/c1-12-20-16-4-8-18-7-3-15(16)17(21-12)19-11-14-5-9-22(10-6-14)13(2)23/h14,18H,3-11H2,1-2H3,(H,19,20,21)
InChIKeySBUYVSIUSZZEQN-UHFFFAOYSA-N
XLogP1.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone (CID 46992524) is 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2nc(C)nc3c2CCNCC3)CC1.
What is the InChIKey of 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is SBUYVSIUSZZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-12-20-16-4-8-18-7-3-15(16)17(21-12)19-11-14-5-9-22(10-6-14)13(2)23/h14,18H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone?
1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 46992524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).