2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H31N5O3 — CID 20960687

IUPAC2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc(OC)c1OC
InChIInChI=1S/C22H31N5O3/c1-25-7-9-27(10-8-25)22-23-13-17-15-26(6-5-18(17)24-22)14-16-11-19(28-2)21(30-4)20(12-16)29-3/h11-13H,5-10,14-15H2,1-4H3
InChIKeyODESZKFEKGEALF-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.81
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 20960687) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID20960687
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc(OC)c1OC
InChIInChI=1S/C22H31N5O3/c1-25-7-9-27(10-8-25)22-23-13-17-15-26(6-5-18(17)24-22)14-16-11-19(28-2)21(30-4)20(12-16)29-3/h11-13H,5-10,14-15H2,1-4H3
InChIKeyODESZKFEKGEALF-UHFFFAOYSA-N
XLogP1.81
TPSA63.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;dihydrochloride
CID 146059840
6-[(2-methoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960920
N-(2-methoxyphenyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960331
6-[(3,4-diethoxyphenyl)methyl]-2-(4-propylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960837
6-[(2,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960913
6-[(3-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960851
2-(4-ethylpiperazin-1-yl)-6-[(2-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960721
6-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 46346087
6-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;hydrochloride
CID 146071393
6-[(2,4-dimethoxyphenyl)methyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960863
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-[(2,3,4-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960952
6-propyl-2-(4-propylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960813

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 20960687) is 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ODESZKFEKGEALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-25-7-9-27(10-8-25)22-23-13-17-15-26(6-5-18(17)24-22)14-16-11-19(28-2)21(30-4)20(12-16)29-3/h11-13H,5-10,14-15H2,1-4H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 413.52 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 20960687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).