2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole

C19H14ClF3N4O — CID 10179532

IUPAC2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole
SMILESCC1=C(C2=NCCO2)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C19H14ClF3N4O/c1-9-15(19-24-4-5-28-19)16(12-3-2-10(21)6-13(12)20)27-18(26-9)17-14(23)7-11(22)8-25-17/h2-3,6-8,16H,4-5H2,1H3,(H,26,27)
InChIKeySCASKTADIMYXPO-UHFFFAOYSA-N
MW406.80 g/mol
LogP3.95
Rot. Bonds3

About 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole

2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 10179532) has the molecular formula C19H14ClF3N4O and a molecular weight of 406.80 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole
PubChem CID10179532
Molecular FormulaC19H14ClF3N4O
Molecular Weight406.80 g/mol
Exact Mass406.08
IUPAC Name2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole
SMILESCC1=C(C2=NCCO2)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1
InChIInChI=1S/C19H14ClF3N4O/c1-9-15(19-24-4-5-28-19)16(12-3-2-10(21)6-13(12)20)27-18(26-9)17-14(23)7-11(22)8-25-17/h2-3,6-8,16H,4-5H2,1H3,(H,26,27)
InChIKeySCASKTADIMYXPO-UHFFFAOYSA-N
XLogP3.95
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(morpholin-4-ylmethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 58665790
methyl 4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-(2-methoxyethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 78197115
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[[ethyl(2-hydroxyethyl)amino]methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 10277660
methyl (4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084951
(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 134345203
4-(2-chloro-4-fluorophenyl)-2-(5-fluoro-1,3-thiazol-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
CID 150597846
2-[4-(2-chloro-4-fluorophenyl)-5-iodo-6-methyl-1,4-dihydropyrimidin-2-yl]-1,3-thiazole
CID 146290252
tert-butyl (4aS,7aR)-4-[[(4S)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 156519612
tert-butyl (4aS,7aR)-4-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 167292218
1-chloro-3-fluorobenzene;methyl 2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 142186982
methyl 4-(2,4-dichlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-[(4-hydroxypiperidin-1-yl)methyl]-1,4-dihydropyrimidine-5-carboxylate
CID 142084928
4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(3-fluoro-5-methyl-2-pyridinyl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 118118222

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole (CID 10179532) is 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole is CC1=C(C2=NCCO2)C(c2ccc(F)cc2Cl)N=C(c2ncc(F)cc2F)N1.
What is the InChIKey of 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is SCASKTADIMYXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O/c1-9-15(19-24-4-5-28-19)16(12-3-2-10(21)6-13(12)20)27-18(26-9)17-14(23)7-11(22)8-25-17/h2-3,6-8,16H,4-5H2,1H3,(H,26,27).
What are the key properties of 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole?
2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 406.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10179532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).