4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C18H28N4O — CID 134071858

IUPAC4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc(N2CCCC2)nc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C18H28N4O/c1-14-16-4-9-21(12-15-6-11-23-13-15)10-5-17(16)20-18(19-14)22-7-2-3-8-22/h15H,2-13H2,1H3
InChIKeyXZNIRDBVEURKQV-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.82
Rot. Bonds3

About 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134071858) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134071858
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc(N2CCCC2)nc2c1CCN(CC1CCOC1)CC2
InChIInChI=1S/C18H28N4O/c1-14-16-4-9-21(12-15-6-11-23-13-15)10-5-17(16)20-18(19-14)22-7-2-3-8-22/h15H,2-13H2,1H3
InChIKeyXZNIRDBVEURKQV-UHFFFAOYSA-N
XLogP1.82
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine 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

7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 97404682
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136891489
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-oxolan-3-yl]methyl]piperazine
CID 99932126
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595343
4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95868942
4-methyl-2-piperidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81423772
1-(oxan-3-ylmethyl)pyrrolidine
CID 91805344
3-[4-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperazin-1-yl]propan-1-amine
CID 82166131
2-methyl-5-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 133335896
1-(oxolan-3-ylmethyl)pyrrolidin-3-one
CID 62823822
2-methyl-4-[4-(oxan-4-ylmethyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 165432124

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134071858) is 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1nc(N2CCCC2)nc2c1CCN(CC1CCOC1)CC2.
What is the InChIKey of 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is XZNIRDBVEURKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-14-16-4-9-21(12-15-6-11-23-13-15)10-5-17(16)20-18(19-14)22-7-2-3-8-22/h15H,2-13H2,1H3.
What are the key properties of 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 316.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134071858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).