1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea

C19H16F2N4O3 — CID 4098176

IUPAC1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea
SMILESCOc1cc(OC)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C19H16F2N4O3/c1-27-16-10-17(28-2)25-18(24-16)11-3-6-13(7-4-11)22-19(26)23-15-8-5-12(20)9-14(15)21/h3-10H,1-2H3,(H2,22,23,26)
InChIKeyXEDDXRBXVVCFAP-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.08
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea (PubChem CID 4098176) has the molecular formula C19H16F2N4O3 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea
PubChem CID4098176
Molecular FormulaC19H16F2N4O3
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea
SMILESCOc1cc(OC)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C19H16F2N4O3/c1-27-16-10-17(28-2)25-18(24-16)11-3-6-13(7-4-11)22-19(26)23-15-8-5-12(20)9-14(15)21/h3-10H,1-2H3,(H2,22,23,26)
InChIKeyXEDDXRBXVVCFAP-UHFFFAOYSA-N
XLogP4.08
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea (CID 4098176) is 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea is COc1cc(OC)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea?
The InChIKey is XEDDXRBXVVCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O3/c1-27-16-10-17(28-2)25-18(24-16)11-3-6-13(7-4-11)22-19(26)23-15-8-5-12(20)9-14(15)21/h3-10H,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea has a molecular weight of 386.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-(4,6-dimethoxypyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 4098176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).