2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea

C17H20ClF2N5O3 — CID 11690187

IUPAC2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
SMILESCC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H20ClF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27)
InChIKeyPAFHRDGJYIXJIG-UHFFFAOYSA-N
MW415.83 g/mol
LogP2.41
Rot. Bonds8

About 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea

2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea (PubChem CID 11690187) has the molecular formula C17H20ClF2N5O3 and a molecular weight of 415.83 g/mol. Its IUPAC name is 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea.

Molecular Properties

Compound Name2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
PubChem CID11690187
Molecular FormulaC17H20ClF2N5O3
Molecular Weight415.83 g/mol
Exact Mass415.12
IUPAC Name2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea
SMILESCC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H20ClF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27)
InChIKeyPAFHRDGJYIXJIG-UHFFFAOYSA-N
XLogP2.41
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 11532403
CID 11547368
CID 11547368
CID 11547767
CID 11547767
CID 11555848
CID 11555848
CID 11561029
CID 11561029
CID 11568182
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CID 11584580
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CID 11584581
CID 11584581

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The IUPAC name of 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea (CID 11690187) is 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea.
What is the SMILES notation for 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The canonical SMILES for 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea is CC(C)n1c(NCCNC(N)=O)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
The InChIKey is PAFHRDGJYIXJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N5O3/c1-9(2)25-15(26)13(18)14(24-17(25)23-6-5-22-16(21)27)28-8-10-3-4-11(19)7-12(10)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,23,24)(H3,21,22,27).
What are the key properties of 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea?
2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea has a molecular weight of 415.83 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethylurea is sourced from PubChem (CID 11690187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).