2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

C18H28N4O — CID 26392023

IUPAC2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESc1cnc(N2CCC([C@H]3CCN(C4CCOCC4)C3)CC2)nc1
InChIInChI=1S/C18H28N4O/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2/t16-/m0/s1
InChIKeyLLZZBNLFNCSTDW-INIZCTEOSA-N
MW316.45 g/mol
LogP2.19
Rot. Bonds3

About 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 26392023) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
PubChem CID26392023
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESc1cnc(N2CCC([C@H]3CCN(C4CCOCC4)C3)CC2)nc1
InChIInChI=1S/C18H28N4O/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2/t16-/m0/s1
InChIKeyLLZZBNLFNCSTDW-INIZCTEOSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 127245468
(6R)-N,N-dimethyl-1-(oxan-4-yl)-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
CID 124970181
(3S)-1-(1-pyrimidin-2-ylpiperidin-4-yl)piperidin-3-ol
CID 39801992
2-[[(3R)-3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 42194400
6,6-difluoro-9-(oxan-4-yl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 131655840
2-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyridine
CID 95841777
N-[4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
CID 141441950
1-(1-pyrimidin-2-ylpyrrolidin-3-yl)piperidin-4-amine
CID 80553075
8-[(3R)-oxolan-3-yl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 97449517
2-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-amine
CID 117078995
(3S,4S)-4-morpholin-4-yl-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 72905929
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (CID 26392023) is 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is c1cnc(N2CCC([C@H]3CCN(C4CCOCC4)C3)CC2)nc1.
What is the InChIKey of 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is LLZZBNLFNCSTDW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2/t16-/m0/s1.
What are the key properties of 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 316.45 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 26392023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).