4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one

C21H27N5O3 — CID 172666689

IUPAC4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one
SMILESCc1ccn(CC2CCCO2)c(=O)c1C(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-6-11-26(15-17-5-2-14-29-17)20(28)18(16)19(27)24-9-4-10-25(13-12-24)21-22-7-3-8-23-21/h3,6-8,11,17H,2,4-5,9-10,12-15H2,1H3
InChIKeyCSYVOGCLVZUQIE-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.48
Rot. Bonds4

About 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one

4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one (PubChem CID 172666689) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one.

Molecular Properties

Compound Name4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one
PubChem CID172666689
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one
SMILESCc1ccn(CC2CCCO2)c(=O)c1C(=O)N1CCCN(c2ncccn2)CC1
InChIInChI=1S/C21H27N5O3/c1-16-6-11-26(15-17-5-2-14-29-17)20(28)18(16)19(27)24-9-4-10-25(13-12-24)21-22-7-3-8-23-21/h3,6-8,11,17H,2,4-5,9-10,12-15H2,1H3
InChIKeyCSYVOGCLVZUQIE-UHFFFAOYSA-N
XLogP1.48
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one with MolForge

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Related Compounds

4-methyl-1-(piperidin-3-ylmethyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridin-2-one;dihydrochloride
CID 172911350
3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 172673693
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 172657074
[2-(oxolan-2-ylmethylamino)pyrimidin-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109252552
[2-methyl-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109365724
[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51927276
4-methyl-1-(piperidin-3-ylmethyl)-3-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridin-2-one;dihydrochloride
CID 172910357
4-methyl-6-piperidin-3-yl-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyran-2-one;dihydrochloride
CID 171712671
N-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 95860515
N-(oxolan-2-ylmethyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103923
3-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-4-methyl-1-(piperidin-3-ylmethyl)pyridin-2-one
CID 172660482
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyridine-3-carboxamide
CID 172670300

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The IUPAC name of 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one (CID 172666689) is 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one.
What is the SMILES notation for 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The canonical SMILES for 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one is Cc1ccn(CC2CCCO2)c(=O)c1C(=O)N1CCCN(c2ncccn2)CC1.
What is the InChIKey of 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one?
The InChIKey is CSYVOGCLVZUQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16-6-11-26(15-17-5-2-14-29-17)20(28)18(16)19(27)24-9-4-10-25(13-12-24)21-22-7-3-8-23-21/h3,6-8,11,17H,2,4-5,9-10,12-15H2,1H3.
What are the key properties of 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one?
4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxolan-2-ylmethyl)-3-(4-pyrimidin-2-yl-1,4-diazepane-1-carbonyl)pyridin-2-one is sourced from PubChem (CID 172666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).