1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

C14H13ClF2N4O2 — CID 75451509

IUPAC1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2ccc(Cl)c(OC(F)F)c2)n1
InChIInChI=1S/C14H13ClF2N4O2/c1-8-18-5-4-10(20-8)7-19-14(22)21-9-2-3-11(15)12(6-9)23-13(16)17/h2-6,13H,7H2,1H3,(H2,19,21,22)
InChIKeyYOKDKYUGKPLXPK-UHFFFAOYSA-N
MW342.73 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea

1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (PubChem CID 75451509) has the molecular formula C14H13ClF2N4O2 and a molecular weight of 342.73 g/mol. Its IUPAC name is 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
PubChem CID75451509
Molecular FormulaC14H13ClF2N4O2
Molecular Weight342.73 g/mol
Exact Mass342.07
IUPAC Name1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
SMILESCc1nccc(CNC(=O)Nc2ccc(Cl)c(OC(F)F)c2)n1
InChIInChI=1S/C14H13ClF2N4O2/c1-8-18-5-4-10(20-8)7-19-14(22)21-9-2-3-11(15)12(6-9)23-13(16)17/h2-6,13H,7H2,1H3,(H2,19,21,22)
InChIKeyYOKDKYUGKPLXPK-UHFFFAOYSA-N
XLogP3.36
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
1-[(1R)-1-[4-(difluoromethoxy)phenyl]ethyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 94651103
1-(2-chloro-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75454081
1-(3-chloro-4-methylphenyl)-3-[[2-(difluoromethoxy)phenyl]methyl]urea
CID 24612567
N-[4-chloro-3-(difluoromethoxy)phenyl]-2-(dimethylamino)acetamide
CID 86805225
1-[(4-chlorophenyl)methyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47323613
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
3-amino-N-[4-chloro-3-(difluoromethoxy)phenyl]pyrazine-2-carboxamide
CID 75475805
1-(3-methylbutan-2-yl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 47328249
4-chloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-3-carboxamide
CID 81226586
3-chloro-N-[(2-methylpyrimidin-4-yl)methyl]propanamide
CID 61016398
2,6-dichloro-N-[(2-methylpyrimidin-4-yl)methyl]pyridine-4-carboxamide
CID 61053110

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea (CID 75451509) is 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is Cc1nccc(CNC(=O)Nc2ccc(Cl)c(OC(F)F)c2)n1.
What is the InChIKey of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
The InChIKey is YOKDKYUGKPLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4O2/c1-8-18-5-4-10(20-8)7-19-14(22)21-9-2-3-11(15)12(6-9)23-13(16)17/h2-6,13H,7H2,1H3,(H2,19,21,22).
What are the key properties of 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea?
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea has a molecular weight of 342.73 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 75451509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).