[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone

C19H23N3O2 — CID 97422757

IUPAC[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCO[C@H]1CCN(C(=O)c2ccncn2)C[C@@H]1Cc1cccc(C)c1
InChIInChI=1S/C19H23N3O2/c1-14-4-3-5-15(10-14)11-16-12-22(9-7-18(16)24-2)19(23)17-6-8-20-13-21-17/h3-6,8,10,13,16,18H,7,9,11-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyAHSMVDOPSPYZST-WMZOPIPTSA-N
MW325.41 g/mol
LogP2.50
Rot. Bonds4

About [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone

[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 97422757) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID97422757
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESCO[C@H]1CCN(C(=O)c2ccncn2)C[C@@H]1Cc1cccc(C)c1
InChIInChI=1S/C19H23N3O2/c1-14-4-3-5-15(10-14)11-16-12-22(9-7-18(16)24-2)19(23)17-6-8-20-13-21-17/h3-6,8,10,13,16,18H,7,9,11-12H2,1-2H3/t16-,18-/m0/s1
InChIKeyAHSMVDOPSPYZST-WMZOPIPTSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 124795000
[(3R,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 124794762
[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 97422435
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
(3R,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 125219843
[(3R,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 125230007
(3S,4R)-4-methoxy-N,N-dimethyl-3-[(3-methylphenyl)methyl]piperidine-1-carboxamide
CID 97422444
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 124822421
2-[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155854798
[(3S,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97422417

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone (CID 97422757) is [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone is CO[C@H]1CCN(C(=O)c2ccncn2)C[C@@H]1Cc1cccc(C)c1.
What is the InChIKey of [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is AHSMVDOPSPYZST-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-14-4-3-5-15(10-14)11-16-12-22(9-7-18(16)24-2)19(23)17-6-8-20-13-21-17/h3-6,8,10,13,16,18H,7,9,11-12H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone?
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 325.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).