2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one

C22H29N3O2 — CID 135987055

IUPAC2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cccc(CN(CC3CCC3)CC3CCCO3)c2)n1
InChIInChI=1S/C22H29N3O2/c1-16-11-21(26)24-22(23-16)19-8-3-7-18(12-19)14-25(13-17-5-2-6-17)15-20-9-4-10-27-20/h3,7-8,11-12,17,20H,2,4-6,9-10,13-15H2,1H3,(H,23,24,26)
InChIKeyDKCAIJNCZNYBPH-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.53
Rot. Bonds7

About 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one

2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135987055) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135987055
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cccc(CN(CC3CCC3)CC3CCCO3)c2)n1
InChIInChI=1S/C22H29N3O2/c1-16-11-21(26)24-22(23-16)19-8-3-7-18(12-19)14-25(13-17-5-2-6-17)15-20-9-4-10-27-20/h3,7-8,11-12,17,20H,2,4-6,9-10,13-15H2,1H3,(H,23,24,26)
InChIKeyDKCAIJNCZNYBPH-UHFFFAOYSA-N
XLogP3.53
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 122560301
2-[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-piperidin-4-yl-1H-pyrimidin-6-one;bis(2,2,2-trifluoroacetic acid)
CID 154888946
N-(cyclobutylmethyl)-3-(4,6-dimethylpyrimidin-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 125168586
N-benzyl-N-(oxolan-2-ylmethyl)-1-piperidin-4-ylmethanamine;hydrochloride
CID 119930857
N-(cyclobutylmethyl)-3-[3-(dimethylamino)-1H-1,2,4-triazol-5-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 118792637
3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]benzonitrile
CID 94180328
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
3-[[(1-cyclopentylpiperidin-4-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 45212640
4-[[ethyl(oxan-2-ylmethyl)amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 137313956
1-[3-[[[1-(2-methoxyethyl)piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]ethanone
CID 42242104
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-benzyl-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 60565455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one (CID 135987055) is 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-c2cccc(CN(CC3CCC3)CC3CCCO3)c2)n1.
What is the InChIKey of 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is DKCAIJNCZNYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-11-21(26)24-22(23-16)19-8-3-7-18(12-19)14-25(13-17-5-2-6-17)15-20-9-4-10-27-20/h3,7-8,11-12,17,20H,2,4-6,9-10,13-15H2,1H3,(H,23,24,26).
What are the key properties of 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one?
2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 367.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[cyclobutylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135987055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).