1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea

C16H21F3N4O3 — CID 166520284

IUPAC1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea
SMILESCc1nc(OCC(F)(F)F)cc(C(CO)NC(=O)NC2CC3(CC3)C2)n1
InChIInChI=1S/C16H21F3N4O3/c1-9-20-11(4-13(21-9)26-8-16(17,18)19)12(7-24)23-14(25)22-10-5-15(6-10)2-3-15/h4,10,12,24H,2-3,5-8H2,1H3,(H2,22,23,25)
InChIKeySLBFARWFOLLPCP-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.00
Rot. Bonds6

About 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea

1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea (PubChem CID 166520284) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea.

Molecular Properties

Compound Name1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea
PubChem CID166520284
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea
SMILESCc1nc(OCC(F)(F)F)cc(C(CO)NC(=O)NC2CC3(CC3)C2)n1
InChIInChI=1S/C16H21F3N4O3/c1-9-20-11(4-13(21-9)26-8-16(17,18)19)12(7-24)23-14(25)22-10-5-15(6-10)2-3-15/h4,10,12,24H,2-3,5-8H2,1H3,(H2,22,23,25)
InChIKeySLBFARWFOLLPCP-UHFFFAOYSA-N
XLogP2.00
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-chloro-5-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520346
3,3-difluoro-N-[1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]cyclobutane-1-carboxamide
CID 178036120
4-(spiro[3.3]heptan-2-ylcarbamoylamino)-4-[3-(trifluoromethyl)phenyl]butanamide
CID 166520343
N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]spiro[2.3]hexane-5-carboxamide
CID 178036109
2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 80859442
[2-hydroxy-1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]ethyl]urea
CID 168892458
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520285
1-[(1R)-2-fluoro-1-(4-methoxyphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787411
1-spiro[3.3]heptan-2-yl-3-[1-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 166520313
difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one
CID 143790055
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
CID 90141533
2-methyl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240549

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The IUPAC name of 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea (CID 166520284) is 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea.
What is the SMILES notation for 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The canonical SMILES for 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea is Cc1nc(OCC(F)(F)F)cc(C(CO)NC(=O)NC2CC3(CC3)C2)n1.
What is the InChIKey of 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
The InChIKey is SLBFARWFOLLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-9-20-11(4-13(21-9)26-8-16(17,18)19)12(7-24)23-14(25)22-10-5-15(6-10)2-3-15/h4,10,12,24H,2-3,5-8H2,1H3,(H2,22,23,25).
What are the key properties of 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea?
1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea has a molecular weight of 374.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-1-[2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]ethyl]-3-spiro[2.3]hexan-5-ylurea is sourced from PubChem (CID 166520284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).