1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane

C14H22N4O — CID 126440152

IUPAC1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc([C@@H]2CCOC2)cc(N2CCCNCC2)n1
InChIInChI=1S/C14H22N4O/c1-11-16-13(12-3-8-19-10-12)9-14(17-11)18-6-2-4-15-5-7-18/h9,12,15H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyROZYFGQUVHMFDW-GFCCVEGCSA-N
MW262.36 g/mol
LogP1.09
Rot. Bonds2

About 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane

1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane (PubChem CID 126440152) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
PubChem CID126440152
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane
SMILESCc1nc([C@@H]2CCOC2)cc(N2CCCNCC2)n1
InChIInChI=1S/C14H22N4O/c1-11-16-13(12-3-8-19-10-12)9-14(17-11)18-6-2-4-15-5-7-18/h9,12,15H,2-8,10H2,1H3/t12-/m1/s1
InChIKeyROZYFGQUVHMFDW-GFCCVEGCSA-N
XLogP1.09
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-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

[1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanamine
CID 119065215
1-[4-[2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 126430096
2-methyl-4-(oxolan-3-yl)-6-(4-pyrimidin-2-yloxypiperidin-1-yl)pyrimidine
CID 119059136
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
2-cyclopropyl-4-(oxan-4-yl)-6-piperazin-1-ylpyrimidine
CID 163346691
4-(azocan-1-yl)-6-(oxolan-3-yl)pyrimidin-2-amine
CID 119059512
1-[2-methyl-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 126446357
2-methyl-4-[(3S)-oxolan-3-yl]-6-(4-phenylmethoxypiperidin-1-yl)pyrimidine
CID 126439671
4-[2-(dimethylamino)ethyl]-1-[2-methyl-6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
CID 119071248
1-[1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)piperidin-4-yl]azepane
CID 56704649
1-[4-(azepan-1-yl)-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]azetidin-3-ol
CID 126426815
1-(2-methyl-6-morpholin-3-ylpyrimidin-4-yl)piperidin-4-ol
CID 127244719

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane (CID 126440152) is 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane is Cc1nc([C@@H]2CCOC2)cc(N2CCCNCC2)n1.
What is the InChIKey of 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane?
The InChIKey is ROZYFGQUVHMFDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N4O/c1-11-16-13(12-3-8-19-10-12)9-14(17-11)18-6-2-4-15-5-7-18/h9,12,15H,2-8,10H2,1H3/t12-/m1/s1.
What are the key properties of 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane?
1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane has a molecular weight of 262.36 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 126440152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).