2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

C20H20F2N4O3 — CID 123482578

IUPAC2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CN(c2ccc3nc(-c4ccc(O)c(OC(F)F)c4)cc(=O)n3c2)CCN1
InChIInChI=1S/C20H20F2N4O3/c1-12-10-25(7-6-23-12)14-3-5-18-24-15(9-19(28)26(18)11-14)13-2-4-16(27)17(8-13)29-20(21)22/h2-5,8-9,11-12,20,23,27H,6-7,10H2,1H3
InChIKeyAYTRANKELKCTKG-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.47
Rot. Bonds4

About 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one

2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 123482578) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID123482578
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CN(c2ccc3nc(-c4ccc(O)c(OC(F)F)c4)cc(=O)n3c2)CCN1
InChIInChI=1S/C20H20F2N4O3/c1-12-10-25(7-6-23-12)14-3-5-18-24-15(9-19(28)26(18)11-14)13-2-4-16(27)17(8-13)29-20(21)22/h2-5,8-9,11-12,20,23,27H,6-7,10H2,1H3
InChIKeyAYTRANKELKCTKG-UHFFFAOYSA-N
XLogP2.47
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-Dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89741354
3-hydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717541
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905830
[4-(1,1-Difluoroethyl)-1,2-dihydropyridin-3-yl]-[3-(4-hydroxy-3-methoxyphenyl)-5,6-dihydropyrrolo[2,3-b]pyridin-1-yl]methanone
CID 70328720
2-(2-Fluoro-4,5-dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711615
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 71711616
7-Piperazin-1-yl-2-[3-(trifluoromethoxy)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 71711681
2-[4-Methoxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711682
2-(3-Fluoro-5-methoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711754
2-(3,5-Difluoro-4-methoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711832
2-(3-Fluoro-4-methoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89739437
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89739490

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one (CID 123482578) is 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is CC1CN(c2ccc3nc(-c4ccc(O)c(OC(F)F)c4)cc(=O)n3c2)CCN1.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AYTRANKELKCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-12-10-25(7-6-23-12)14-3-5-18-24-15(9-19(28)26(18)11-14)13-2-4-16(27)17(8-13)29-20(21)22/h2-5,8-9,11-12,20,23,27H,6-7,10H2,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one?
2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 402.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123482578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).