2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine

C21H27N3O2 — CID 97477000

IUPAC2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine
SMILESCOc1ccc(C[C@H]2CN(c3ncccn3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-19-7-5-16(6-8-19)13-18-14-24(21-22-10-2-11-23-21)12-9-20(18)26-15-17-3-4-17/h2,5-8,10-11,17-18,20H,3-4,9,12-15H2,1H3/t18-,20+/m0/s1
InChIKeyKPKKNGSCYQCVER-AZUAARDMSA-N
MW353.47 g/mol
LogP3.35
Rot. Bonds7

About 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine

2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine (PubChem CID 97477000) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine
PubChem CID97477000
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine
SMILESCOc1ccc(C[C@H]2CN(c3ncccn3)CC[C@H]2OCC2CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-25-19-7-5-16(6-8-19)13-18-14-24(21-22-10-2-11-23-21)12-9-20(18)26-15-17-3-4-17/h2,5-8,10-11,17-18,20H,3-4,9,12-15H2,1H3/t18-,20+/m0/s1
InChIKeyKPKKNGSCYQCVER-AZUAARDMSA-N
XLogP3.35
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine (CID 97477000) is 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine is COc1ccc(C[C@H]2CN(c3ncccn3)CC[C@H]2OCC2CC2)cc1.
What is the InChIKey of 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine?
The InChIKey is KPKKNGSCYQCVER-AZUAARDMSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-25-19-7-5-16(6-8-19)13-18-14-24(21-22-10-2-11-23-21)12-9-20(18)26-15-17-3-4-17/h2,5-8,10-11,17-18,20H,3-4,9,12-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine?
2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine has a molecular weight of 353.47 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 97477000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).