5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide

C20H19F2N4O3+ — CID 150776710

IUPAC5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide
SMILESCCOc1ccc(Cc2cnc(C(N)=O)nc2)[nH+]c1-c1cccc(OC(F)F)c1
InChIInChI=1S/C20H18F2N4O3/c1-2-28-16-7-6-14(8-12-10-24-19(18(23)27)25-11-12)26-17(16)13-4-3-5-15(9-13)29-20(21)22/h3-7,9-11,20H,2,8H2,1H3,(H2,23,27)/p+1
InChIKeyKBABEFAQKMXRDA-UHFFFAOYSA-O
MW401.39 g/mol
LogP2.65
Rot. Bonds8

About 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide

5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide (PubChem CID 150776710) has the molecular formula C20H19F2N4O3+ and a molecular weight of 401.39 g/mol. Its IUPAC name is 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide
PubChem CID150776710
Molecular FormulaC20H19F2N4O3+
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide
SMILESCCOc1ccc(Cc2cnc(C(N)=O)nc2)[nH+]c1-c1cccc(OC(F)F)c1
InChIInChI=1S/C20H18F2N4O3/c1-2-28-16-7-6-14(8-12-10-24-19(18(23)27)25-11-12)26-17(16)13-4-3-5-15(9-13)29-20(21)22/h3-7,9-11,20H,2,8H2,1H3,(H2,23,27)/p+1
InChIKeyKBABEFAQKMXRDA-UHFFFAOYSA-O
XLogP2.65
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyrimidine-2-carboxamide
CID 150776711
5-[[6-[3-(difluoromethoxy)phenyl]-5-methoxypyrazin-2-yl]methyl]pyrimidine-2-carboxamide
CID 90415667
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyrazin-2-yl]methyl]pyridine-2-carboxamide
CID 90415233
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxy-2-pyridinyl]methyl]pyridine-2-carbonitrile
CID 151067245
[1-[[5-[3-(difluoromethoxy)phenyl]-6-ethoxy-3-pyridinyl]methyl]-1,2,4-triazol-3-yl]methanol
CID 90414911
2-[(1S)-1-cyclopropylethyl]-5-[3-(difluoromethoxy)phenyl]pyridine-3-carboxamide
CID 156623675
2-ethoxy-4-pyridin-3-ylbenzamide
CID 155568101
3-[3-(difluoromethoxy)phenyl]-2-ethoxy-5-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]pyridine
CID 90416004
ethyl 2-[3-(difluoromethoxy)phenyl]sulfanylacetate
CID 166669650
5-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402978
ethyl (3R)-3-amino-3-[3-(difluoromethoxy)phenyl]propanoate
CID 171206155
2-[4-[3-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]propan-1-amine
CID 62653135

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide (CID 150776710) is 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide is CCOc1ccc(Cc2cnc(C(N)=O)nc2)[nH+]c1-c1cccc(OC(F)F)c1.
What is the InChIKey of 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide?
The InChIKey is KBABEFAQKMXRDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18F2N4O3/c1-2-28-16-7-6-14(8-12-10-24-19(18(23)27)25-11-12)26-17(16)13-4-3-5-15(9-13)29-20(21)22/h3-7,9-11,20H,2,8H2,1H3,(H2,23,27)/p+1.
What are the key properties of 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide?
5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-(difluoromethoxy)phenyl]-5-ethoxypyridin-1-ium-2-yl]methyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 150776710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).