[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone

C27H38N4O2 — CID 110150454

IUPAC[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCCC(C)(c4nc(C)cc(N(C)C)n4)C3)CCOCC2)c1
InChIInChI=1S/C27H38N4O2/c1-19-14-20(2)16-22(15-19)27(9-12-33-13-10-27)25(32)31-11-7-8-26(4,18-31)24-28-21(3)17-23(29-24)30(5)6/h14-17H,7-13,18H2,1-6H3
InChIKeyBLVPUVQBMUWQEN-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.10
Rot. Bonds4

About [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone

[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone (PubChem CID 110150454) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone
PubChem CID110150454
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCCC(C)(c4nc(C)cc(N(C)C)n4)C3)CCOCC2)c1
InChIInChI=1S/C27H38N4O2/c1-19-14-20(2)16-22(15-19)27(9-12-33-13-10-27)25(32)31-11-7-8-26(4,18-31)24-28-21(3)17-23(29-24)30(5)6/h14-17H,7-13,18H2,1-6H3
InChIKeyBLVPUVQBMUWQEN-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
CID 110148820
(3R)-1-[4-(3,5-dimethylphenyl)oxane-4-carbonyl]-N,N-dimethyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124966660
(3S)-1-[4-(3,5-dimethylphenyl)oxane-4-carbonyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124950671
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3,5-dimethylphenyl)cyclopropyl]methanone;hydrochloride
CID 120816629
(4-chloro-3-morpholin-4-ylphenyl)-[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]methanone
CID 110150806
[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
CID 110150306
1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 124971988
[4-(3-chlorophenyl)oxan-4-yl]-[(3S)-3-methyl-3-propylpiperidin-1-yl]methanone
CID 95782823
[3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-3-methylpiperidin-1-yl]-[2-(2-morpholin-4-ylethoxy)phenyl]methanone
CID 110150925
1-[4-methyl-4-[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95846906
[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 122333244
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175658039

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone?
The IUPAC name of [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone (CID 110150454) is [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone is Cc1cc(C)cc(C2(C(=O)N3CCCC(C)(c4nc(C)cc(N(C)C)n4)C3)CCOCC2)c1.
What is the InChIKey of [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone?
The InChIKey is BLVPUVQBMUWQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-19-14-20(2)16-22(15-19)27(9-12-33-13-10-27)25(32)31-11-7-8-26(4,18-31)24-28-21(3)17-23(29-24)30(5)6/h14-17H,7-13,18H2,1-6H3.
What are the key properties of [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone?
[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone has a molecular weight of 450.63 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]-[4-(3,5-dimethylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 110150454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).