1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C16H25N5O2 — CID 94029201

IUPAC1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESC[C@H](NC(=O)NC1CCN(c2ncccn2)CC1)[C@H]1CCCO1
InChIInChI=1S/C16H25N5O2/c1-12(14-4-2-11-23-14)19-16(22)20-13-5-9-21(10-6-13)15-17-7-3-8-18-15/h3,7-8,12-14H,2,4-6,9-11H2,1H3,(H2,19,20,22)/t12-,14+/m0/s1
InChIKeyBFIFYSSPBKJLPQ-GXTWGEPZSA-N
MW319.41 g/mol
LogP1.31
Rot. Bonds4

About 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 94029201) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID94029201
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESC[C@H](NC(=O)NC1CCN(c2ncccn2)CC1)[C@H]1CCCO1
InChIInChI=1S/C16H25N5O2/c1-12(14-4-2-11-23-14)19-16(22)20-13-5-9-21(10-6-13)15-17-7-3-8-18-15/h3,7-8,12-14H,2,4-6,9-11H2,1H3,(H2,19,20,22)/t12-,14+/m0/s1
InChIKeyBFIFYSSPBKJLPQ-GXTWGEPZSA-N
XLogP1.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 27450560
1-(1-methylsulfonylpiperidin-4-yl)-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 38311387
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-pyridin-2-ylurea
CID 94120386
3-chloro-2-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62728860
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 71893318
2-(methylamino)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62639471
1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 94059341
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 95272461
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)hexanamide
CID 103831283
(2S)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-pyrimidin-2-ylsulfanylpropanamide
CID 124839889
1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 52511655
N-propan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675626

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 94029201) is 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is C[C@H](NC(=O)NC1CCN(c2ncccn2)CC1)[C@H]1CCCO1.
What is the InChIKey of 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is BFIFYSSPBKJLPQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12(14-4-2-11-23-14)19-16(22)20-13-5-9-21(10-6-13)15-17-7-3-8-18-15/h3,7-8,12-14H,2,4-6,9-11H2,1H3,(H2,19,20,22)/t12-,14+/m0/s1.
What are the key properties of 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 319.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 94029201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).