1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea

C18H20F2N6O — CID 154765474

IUPAC1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea
SMILESCn1ccnc1C(NC(=O)Nc1ccccc1C(C)(F)F)c1nccn1C
InChIInChI=1S/C18H20F2N6O/c1-18(19,20)12-6-4-5-7-13(12)23-17(27)24-14(15-21-8-10-25(15)2)16-22-9-11-26(16)3/h4-11,14H,1-3H3,(H2,23,24,27)
InChIKeyUVTLNQMZXBAGOV-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.18
Rot. Bonds5

About 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea

1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea (PubChem CID 154765474) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea
PubChem CID154765474
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea
SMILESCn1ccnc1C(NC(=O)Nc1ccccc1C(C)(F)F)c1nccn1C
InChIInChI=1S/C18H20F2N6O/c1-18(19,20)12-6-4-5-7-13(12)23-17(27)24-14(15-21-8-10-25(15)2)16-22-9-11-26(16)3/h4-11,14H,1-3H3,(H2,23,24,27)
InChIKeyUVTLNQMZXBAGOV-UHFFFAOYSA-N
XLogP3.18
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea?
The IUPAC name of 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea (CID 154765474) is 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea.
What is the SMILES notation for 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea?
The canonical SMILES for 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea is Cn1ccnc1C(NC(=O)Nc1ccccc1C(C)(F)F)c1nccn1C.
What is the InChIKey of 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea?
The InChIKey is UVTLNQMZXBAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-18(19,20)12-6-4-5-7-13(12)23-17(27)24-14(15-21-8-10-25(15)2)16-22-9-11-26(16)3/h4-11,14H,1-3H3,(H2,23,24,27).
What are the key properties of 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea?
1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea has a molecular weight of 374.40 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea is sourced from PubChem (CID 154765474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).