1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

C20H23F2N5O2 — CID 168958225

IUPAC1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1F)N(C1CC1)C1CCCN(c2ccnc(=O)[nH]2)C1
InChIInChI=1S/C20H23F2N5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)18-7-8-23-19(28)25-18/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28)
InChIKeyAWOJIDQBTVUGJM-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.39
Rot. Bonds5

About 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea

1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (PubChem CID 168958225) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
PubChem CID168958225
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1F)N(C1CC1)C1CCCN(c2ccnc(=O)[nH]2)C1
InChIInChI=1S/C20H23F2N5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)18-7-8-23-19(28)25-18/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28)
InChIKeyAWOJIDQBTVUGJM-UHFFFAOYSA-N
XLogP2.39
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170011355
N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide
CID 177071422
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
N-[(2,4-difluorophenyl)methyl]-4-(3-pyrrolidin-1-ylpyrazin-2-yl)benzamide
CID 50848385
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
2-[1-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62227398
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
CID 168958262
(3R)-N-[(4-bromo-2-fluorophenyl)methyl]-3-[carbamoyl(cyclopropyl)amino]piperidine-1-carboxamide
CID 170731589
(3S)-N-[(2,4-difluorophenyl)methyl]-1-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperidine-3-carboxamide
CID 125127465
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea (CID 168958225) is 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is O=C(NCc1ccc(F)cc1F)N(C1CC1)C1CCCN(c2ccnc(=O)[nH]2)C1.
What is the InChIKey of 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
The InChIKey is AWOJIDQBTVUGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)18-7-8-23-19(28)25-18/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28).
What are the key properties of 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea?
1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea has a molecular weight of 403.43 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).