1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C20H27N5O — CID 52511655

IUPAC1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESC[C@@H](CCNC(=O)NC1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C20H27N5O/c1-16(17-6-3-2-4-7-17)8-13-23-20(26)24-18-9-14-25(15-10-18)19-21-11-5-12-22-19/h2-7,11-12,16,18H,8-10,13-15H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyORHDVFZWTXVVNS-INIZCTEOSA-N
MW353.47 g/mol
LogP2.94
Rot. Bonds6

About 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 52511655) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID52511655
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESC[C@@H](CCNC(=O)NC1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C20H27N5O/c1-16(17-6-3-2-4-7-17)8-13-23-20(26)24-18-9-14-25(15-10-18)19-21-11-5-12-22-19/h2-7,11-12,16,18H,8-10,13-15H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyORHDVFZWTXVVNS-INIZCTEOSA-N
XLogP2.94
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(3-phenylbutylcarbamoylamino)piperidine-1-carboxylate
CID 60614184
1-(3-hydroxybutyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 111337198
2,2-diphenyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705535
2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamic acid
CID 69019671
1-(3-hydroxy-4-methylpentyl)-3-(1-phenylpiperidin-4-yl)urea
CID 111505174
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55740254
1-(3,3-diphenylpropyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 31989348
3-chloro-2-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62728860
6-[(1R)-1-phenylethoxy]-N-(1-pyrimidin-2-ylpiperidin-4-yl)pyridine-3-carboxamide
CID 51956656
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)hexanamide
CID 103831283
2-(methylamino)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62639471
1-[3-(4-chlorophenyl)cyclobutyl]-3-(3-phenylbutyl)urea
CID 166369476

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 52511655) is 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is C[C@@H](CCNC(=O)NC1CCN(c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is ORHDVFZWTXVVNS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O/c1-16(17-6-3-2-4-7-17)8-13-23-20(26)24-18-9-14-25(15-10-18)19-21-11-5-12-22-19/h2-7,11-12,16,18H,8-10,13-15H2,1H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 52511655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).