1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

C22H28FN5O2 — CID 168958200

IUPAC1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESCCc1ccc(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c(F)c1
InChIInChI=1S/C22H28FN5O2/c1-2-15-5-6-16(19(23)12-15)13-25-22(30)28(17-7-8-17)18-4-3-11-27(14-18)20-9-10-24-21(29)26-20/h5-6,9-10,12,17-18H,2-4,7-8,11,13-14H2,1H3,(H,25,30)(H,24,26,29)/t18-/m1/s1
InChIKeyVYQLDEQWSMCKEZ-GOSISDBHSA-N
MW413.50 g/mol
LogP2.81
Rot. Bonds6

About 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (PubChem CID 168958200) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
PubChem CID168958200
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESCCc1ccc(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c(F)c1
InChIInChI=1S/C22H28FN5O2/c1-2-15-5-6-16(19(23)12-15)13-25-22(30)28(17-7-8-17)18-4-3-11-27(14-18)20-9-10-24-21(29)26-20/h5-6,9-10,12,17-18H,2-4,7-8,11,13-14H2,1H3,(H,25,30)(H,24,26,29)/t18-/m1/s1
InChIKeyVYQLDEQWSMCKEZ-GOSISDBHSA-N
XLogP2.81
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-Fluorophenyl)methyl]-4-{3-methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazine-1-carboxamide
CID 53184244
4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(4-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184332
"4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(3-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide"
CID 87052650
N-(4-methylbenzyl)-4-(3-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184237
N~1~-(4-Methylbenzyl)-4-(2-methyl-2,3-dihydroimidazo[1,2-C]pyrimidin-7-YL)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184264
4-[[(1Z,3Z)-4-amino-4-(3-fluorophenyl)-1-(methylideneamino)buta-1,3-dienyl]carbamoyl-methylamino]-N-methylpiperidine-1-carboxamide
CID 89224260
4-(3-Aminopiperidin-1-yl)-3-[(3-fluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one
CID 123211018
4-[(3R)-3-aminopiperidin-1-yl]-3-[(3-fluorophenyl)methyl]-1-methyl-7,7a-dihydropyrrolo[2,3-d]pyrimidin-2-one
CID 123617331
1-[[5-Fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione
CID 123791376
1-[[2-(2H-azirin-3-yl)-5-fluorophenyl]methyl]-3-methyl-6-(piperidin-3-ylamino)pyrimidine-2,4-dione
CID 124010661
N-[1-[4-(difluoromethyl)phenyl]propyl]-2-oxo-1,3,7,8-tetrahydropyrido[2,3-b]pyrazine-4-carboxamide
CID 134332180
1-[[5-fluoro-2-(methyliminomethyl)phenyl]methyl]-3-methyl-6-[[(3R)-piperidin-3-yl]amino]pyrimidine-2,4-dione
CID 144935337

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (CID 168958200) is 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is CCc1ccc(CNC(=O)N(C2CC2)[C@@H]2CCCN(c3ccnc(=O)[nH]3)C2)c(F)c1.
What is the InChIKey of 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The InChIKey is VYQLDEQWSMCKEZ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-2-15-5-6-16(19(23)12-15)13-25-22(30)28(17-7-8-17)18-4-3-11-27(14-18)20-9-10-24-21(29)26-20/h5-6,9-10,12,17-18H,2-4,7-8,11,13-14H2,1H3,(H,25,30)(H,24,26,29)/t18-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea has a molecular weight of 413.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-ethyl-2-fluorophenyl)methyl]-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).