ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea

C20H24F4N4O3 — CID 171787486

IUPACethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea
SMILESCC.CC(Oc1cc(CNC(=O)NC2CCOc3ccc(F)cc32)ncn1)C(F)(F)F
InChIInChI=1S/C18H18F4N4O3.C2H6/c1-10(18(20,21)22)29-16-7-12(24-9-25-16)8-23-17(27)26-14-4-5-28-15-3-2-11(19)6-13(14)15;1-2/h2-3,6-7,9-10,14H,4-5,8H2,1H3,(H2,23,26,27);1-2H3
InChIKeyVQHLQWQAPSCFEC-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.29
Rot. Bonds5

About ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea

ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea (PubChem CID 171787486) has the molecular formula C20H24F4N4O3 and a molecular weight of 444.43 g/mol. Its IUPAC name is ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea.

Molecular Properties

Compound Nameethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea
PubChem CID171787486
Molecular FormulaC20H24F4N4O3
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Nameethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea
SMILESCC.CC(Oc1cc(CNC(=O)NC2CCOc3ccc(F)cc32)ncn1)C(F)(F)F
InChIInChI=1S/C18H18F4N4O3.C2H6/c1-10(18(20,21)22)29-16-7-12(24-9-25-16)8-23-17(27)26-14-4-5-28-15-3-2-11(19)6-13(14)15;1-2/h2-3,6-7,9-10,14H,4-5,8H2,1H3,(H2,23,26,27);1-2H3
InChIKeyVQHLQWQAPSCFEC-UHFFFAOYSA-N
XLogP4.29
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-difluoro-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclohexane-1-carboxamide
CID 178036134
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)urea
CID 110750884
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-propylurea
CID 110750885
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119322941
3-(trifluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 178036106
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 154805152
3-(difluoromethyl)-N-[[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyrimidin-4-yl]methyl]cyclobutane-1-carboxamide
CID 178036078
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 136524628
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368
2-(cyclopropylmethyl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119046192

Frequently Asked Questions

What is the IUPAC name of ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea?
The IUPAC name of ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea (CID 171787486) is ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea.
What is the SMILES notation for ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea?
The canonical SMILES for ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea is CC.CC(Oc1cc(CNC(=O)NC2CCOc3ccc(F)cc32)ncn1)C(F)(F)F.
What is the InChIKey of ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea?
The InChIKey is VQHLQWQAPSCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3.C2H6/c1-10(18(20,21)22)29-16-7-12(24-9-25-16)8-23-17(27)26-14-4-5-28-15-3-2-11(19)6-13(14)15;1-2/h2-3,6-7,9-10,14H,4-5,8H2,1H3,(H2,23,26,27);1-2H3.
What are the key properties of ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea?
ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea has a molecular weight of 444.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-[[6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-4-yl]methyl]urea is sourced from PubChem (CID 171787486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).