1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea

C16H18F2N4O2 — CID 51082007

IUPAC1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
SMILESCN(C)c1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H18F2N4O2/c1-22(2)15-6-4-11(8-19-15)21-16(24)20-9-14(23)10-3-5-12(17)13(18)7-10/h3-8,14,23H,9H2,1-2H3,(H2,20,21,24)
InChIKeyOEJKJIZAGPGVCM-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.28
Rot. Bonds5

About 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea

1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea (PubChem CID 51082007) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
PubChem CID51082007
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
SMILESCN(C)c1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C16H18F2N4O2/c1-22(2)15-6-4-11(8-19-15)21-16(24)20-9-14(23)10-3-5-12(17)13(18)7-10/h3-8,14,23H,9H2,1-2H3,(H2,20,21,24)
InChIKeyOEJKJIZAGPGVCM-UHFFFAOYSA-N
XLogP2.28
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea (CID 51082007) is 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea is CN(C)c1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cn1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
The InChIKey is OEJKJIZAGPGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-22(2)15-6-4-11(8-19-15)21-16(24)20-9-14(23)10-3-5-12(17)13(18)7-10/h3-8,14,23H,9H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea?
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea has a molecular weight of 336.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea is sourced from PubChem (CID 51082007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).