1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one

C25H35N5O3 — CID 46050462

IUPAC1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)CC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H35N5O3/c1-25(2,3)16-22(31)30-11-10-21-20(17-30)23(33-19-8-6-18(32-5)7-9-19)27-24(26-21)29-14-12-28(4)13-15-29/h6-9H,10-17H2,1-5H3
InChIKeyLILSNDYPMFOMET-UHFFFAOYSA-N
MW453.59 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one

1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one (PubChem CID 46050462) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
PubChem CID46050462
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)CC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H35N5O3/c1-25(2,3)16-22(31)30-11-10-21-20(17-30)23(33-19-8-6-18(32-5)7-9-19)27-24(26-21)29-14-12-28(4)13-15-29/h6-9H,10-17H2,1-5H3
InChIKeyLILSNDYPMFOMET-UHFFFAOYSA-N
XLogP3.35
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

cyclopropyl-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050461
1-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073656
1-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 46073650
(3,5-dimethoxyphenyl)-[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871309
furan-2-yl-[4-(4-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050479
benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
1-[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 46073848
4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-N-prop-2-enyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46073062
[4-(4-fluoro-3-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-phenylmethanone
CID 46073538
1-[4-(4-fluorophenoxy)-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
CID 92552194
2-(4-fluorophenyl)-1-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46073296
(2,6-difluorophenyl)-[4-(2-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46073649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one (CID 46050462) is 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one is COc1ccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)CC(C)(C)C)CC3)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one?
The InChIKey is LILSNDYPMFOMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-25(2,3)16-22(31)30-11-10-21-20(17-30)23(33-19-8-6-18(32-5)7-9-19)27-24(26-21)29-14-12-28(4)13-15-29/h6-9H,10-17H2,1-5H3.
What are the key properties of 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one?
1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one has a molecular weight of 453.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 46050462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).