[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone

C21H25N3O2 — CID 97422522

IUPAC[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-21(19-8-10-22-15-23-19)24-11-9-20(26-14-17-6-7-17)18(13-24)12-16-4-2-1-3-5-16/h1-5,8,10,15,17-18,20H,6-7,9,11-14H2/t18-,20+/m0/s1
InChIKeyFNXUHZJIHARYMW-AZUAARDMSA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds6

About [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone

[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone (PubChem CID 97422522) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
PubChem CID97422522
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
SMILESO=C(c1ccncn1)N1CC[C@@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-21(19-8-10-22-15-23-19)24-11-9-20(26-14-17-6-7-17)18(13-24)12-16-4-2-1-3-5-16/h1-5,8,10,15,17-18,20H,6-7,9,11-14H2/t18-,20+/m0/s1
InChIKeyFNXUHZJIHARYMW-AZUAARDMSA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 124801072
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 97422517
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 97422838
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97422827
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422533
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422757
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
1-[(3S,4S)-3-benzyl-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97475456
[(3S,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 97422477
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
1-[(3S,4S)-3-benzyl-4-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97484857

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone?
The IUPAC name of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone (CID 97422522) is [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone?
The canonical SMILES for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone is O=C(c1ccncn1)N1CC[C@@H](OCC2CC2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone?
The InChIKey is FNXUHZJIHARYMW-AZUAARDMSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(19-8-10-22-15-23-19)24-11-9-20(26-14-17-6-7-17)18(13-24)12-16-4-2-1-3-5-16/h1-5,8,10,15,17-18,20H,6-7,9,11-14H2/t18-,20+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone?
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone is sourced from PubChem (CID 97422522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).