[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate

C17H15F3N2O4 — CID 68878322

IUPAC[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESCOCc1nc(-c2ccc(C(F)(F)F)cc2)nc(C2CC2)c1OC(=O)O
InChIInChI=1S/C17H15F3N2O4/c1-25-8-12-14(26-16(23)24)13(9-2-3-9)22-15(21-12)10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,2-3,8H2,1H3,(H,23,24)
InChIKeyXQTUCKMSNPDOCB-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.24
Rot. Bonds5

About [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate

[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 68878322) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
PubChem CID68878322
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate
SMILESCOCc1nc(-c2ccc(C(F)(F)F)cc2)nc(C2CC2)c1OC(=O)O
InChIInChI=1S/C17H15F3N2O4/c1-25-8-12-14(26-16(23)24)13(9-2-3-9)22-15(21-12)10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,2-3,8H2,1H3,(H,23,24)
InChIKeyXQTUCKMSNPDOCB-UHFFFAOYSA-N
XLogP4.24
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-N-methylacetamide
CID 141113132
5-bromo-4-chloro-6-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 66311908
2-[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanol
CID 22250819
5-bromo-4-chloro-2-(4-cyclopropylphenyl)-6-(methoxymethyl)pyrimidine
CID 79980390
ethyl 3-[4-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methoxy]-3-ethoxyphenyl]propanoate
CID 67072458
2-(methoxymethyl)-6-[4-(trifluoromethyl)phenyl]benzoic acid
CID 154453908
4-[5-(methoxymethyl)-2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]benzoic acid
CID 163208097
1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83284454
4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 91014486
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11497558
2-[4-[2-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carbonyl]amino]propyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11628064
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The IUPAC name of [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate (CID 68878322) is [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate.
What is the SMILES notation for [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The canonical SMILES for [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate is COCc1nc(-c2ccc(C(F)(F)F)cc2)nc(C2CC2)c1OC(=O)O.
What is the InChIKey of [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
The InChIKey is XQTUCKMSNPDOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-25-8-12-14(26-16(23)24)13(9-2-3-9)22-15(21-12)10-4-6-11(7-5-10)17(18,19)20/h4-7,9H,2-3,8H2,1H3,(H,23,24).
What are the key properties of [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate?
[4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 368.31 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-6-(methoxymethyl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 68878322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).