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

C19H23F3N4O3 — CID 171787435

IUPAC1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane
SMILESCC.O=C(NCc1cc(OCC(F)(F)F)ncn1)NC1COc2ccccc2C1
InChIInChI=1S/C17H17F3N4O3.C2H6/c18-17(19,20)9-27-15-6-12(22-10-23-15)7-21-16(25)24-13-5-11-3-1-2-4-14(11)26-8-13;1-2/h1-4,6,10,13H,5,7-9H2,(H2,21,24,25);1-2H3
InChIKeyZFDODFJAXATOHY-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.25
Rot. Bonds5

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

1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane (PubChem CID 171787435) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane
PubChem CID171787435
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane
SMILESCC.O=C(NCc1cc(OCC(F)(F)F)ncn1)NC1COc2ccccc2C1
InChIInChI=1S/C17H17F3N4O3.C2H6/c18-17(19,20)9-27-15-6-12(22-10-23-15)7-21-16(25)24-13-5-11-3-1-2-4-14(11)26-8-13;1-2/h1-4,6,10,13H,5,7-9H2,(H2,21,24,25);1-2H3
InChIKeyZFDODFJAXATOHY-UHFFFAOYSA-N
XLogP3.25
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 126781918
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CID 46357538
N-(3,4-dihydro-2H-chromen-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 154758238
1-[(3S)-3,4-dihydro-2H-chromen-3-yl]-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]urea
CID 100729075
1-[(5-chloro-2-pyridinyl)methyl]-3-[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]urea
CID 125136934
N-(3,4-dihydro-2H-chromen-3-yl)-2-(2-methylphenoxy)acetamide
CID 110751539
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 92765157
2-amino-N-(3,4-dihydro-2H-chromen-3-yl)pentanamide;hydrochloride
CID 119295204
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(2,4,6-trimethylphenyl)urea
CID 92713528
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-(4-fluorophenyl)urea
CID 92713508
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
CID 110751478
1-(3,4-difluorophenyl)-3-[(3S)-3,4-dihydro-2H-chromen-3-yl]urea
CID 92713549

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane (CID 171787435) is 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane is CC.O=C(NCc1cc(OCC(F)(F)F)ncn1)NC1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane?
The InChIKey is ZFDODFJAXATOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3.C2H6/c18-17(19,20)9-27-15-6-12(22-10-23-15)7-21-16(25)24-13-5-11-3-1-2-4-14(11)26-8-13;1-2/h1-4,6,10,13H,5,7-9H2,(H2,21,24,25);1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane?
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane has a molecular weight of 412.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-3-yl)-3-[[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]urea;ethane is sourced from PubChem (CID 171787435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).