3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

C22H28ClN3O2 — CID 134268081

IUPAC3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(C[C@H]4CCCO4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C22H28ClN3O2/c1-15-12-22(27)26(16(2)24-15)18-5-6-21(20(23)14-18)25-9-7-17(8-10-25)13-19-4-3-11-28-19/h5-6,12,14,17,19H,3-4,7-11,13H2,1-2H3/t19-/m1/s1
InChIKeySODQSVPIHSGPBR-LJQANCHMSA-N
MW401.94 g/mol
LogP4.29
Rot. Bonds4

About 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 134268081) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID134268081
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(C[C@H]4CCCO4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C22H28ClN3O2/c1-15-12-22(27)26(16(2)24-15)18-5-6-21(20(23)14-18)25-9-7-17(8-10-25)13-19-4-3-11-28-19/h5-6,12,14,17,19H,3-4,7-11,13H2,1-2H3/t19-/m1/s1
InChIKeySODQSVPIHSGPBR-LJQANCHMSA-N
XLogP4.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
CID 118164660
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
CID 134268062
3-(3-chloro-4-morpholin-4-ylphenyl)-2-[(3-iodophenoxy)methyl]-6-methylpyrimidin-4-one
CID 137402511
3-[4-(4,4-dihydroxy-1-aza-4λ5-phosphacyclohex-4-en-1-yl)-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
CID 123483127
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
CID 81151438
6-methyl-3-(oxolan-2-ylmethyl)pyrimidin-4-one
CID 126857529
5,7-dimethyl-2-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95095149
2-(cyclopropylmethyl)oxolane
CID 57067840

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one (CID 134268081) is 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(C[C@H]4CCCO4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is SODQSVPIHSGPBR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-15-12-22(27)26(16(2)24-15)18-5-6-21(20(23)14-18)25-9-7-17(8-10-25)13-19-4-3-11-28-19/h5-6,12,14,17,19H,3-4,7-11,13H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 401.94 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 134268081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).