2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol

C27H31N3O3 — CID 142511051

IUPAC2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
SMILESCOc1ccc(C2=CC(=C3CCC3)N3C=C(C4=CCN(CCO)CC4)C=CC3=N2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-32-25-8-6-21(16-26(25)33-2)23-17-24(20-4-3-5-20)30-18-22(7-9-27(30)28-23)19-10-12-29(13-11-19)14-15-31/h6-10,16-18,31H,3-5,11-15H2,1-2H3
InChIKeyNQXFYPOIOFCPSN-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol

2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol (PubChem CID 142511051) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
PubChem CID142511051
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
SMILESCOc1ccc(C2=CC(=C3CCC3)N3C=C(C4=CCN(CCO)CC4)C=CC3=N2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-32-25-8-6-21(16-26(25)33-2)23-17-24(20-4-3-5-20)30-18-22(7-9-27(30)28-23)19-10-12-29(13-11-19)14-15-31/h6-10,16-18,31H,3-5,11-15H2,1-2H3
InChIKeyNQXFYPOIOFCPSN-UHFFFAOYSA-N
XLogP4.27
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol with MolForge

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4H-pyrido[1,2-a]pyrimidine
CID 141381204
4-[2-(3,4-dimethoxyphenyl)-4H-pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 141381138
3-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123988071
6-(3,4-dimethoxyphenyl)-3H-[1,2,4]triazolo[4,3-a]pyridin-2-amine
CID 118495829
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593
2-(3,4-dimethoxyphenyl)-9-fluoro-7-(4-methylpiperazin-1-yl)-4H-pyrido[1,2-a]pyrimidine
CID 118227272
1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 1375655
2-[4-[4-(3,4-dimethoxyphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 85472663
4-(cyclopenten-1-yl)-1,2-dimethoxybenzene
CID 71373642
ethane;(E)-3-(4-methoxy-3-methylphenyl)-1-[2-methyl-5-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-2H-pyridin-1-yl]but-2-en-1-one
CID 145200178
4-[4-[5-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-2-methoxyphenyl]-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methoxyphenyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 174204244
2-(3-methoxy-4-methylphenyl)-7-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 170019181

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol (CID 142511051) is 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol is COc1ccc(C2=CC(=C3CCC3)N3C=C(C4=CCN(CCO)CC4)C=CC3=N2)cc1OC.
What is the InChIKey of 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
The InChIKey is NQXFYPOIOFCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-32-25-8-6-21(16-26(25)33-2)23-17-24(20-4-3-5-20)30-18-22(7-9-27(30)28-23)19-10-12-29(13-11-19)14-15-31/h6-10,16-18,31H,3-5,11-15H2,1-2H3.
What are the key properties of 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol?
2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol has a molecular weight of 445.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol is sourced from PubChem (CID 142511051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).