1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one

C24H32N4O3 — CID 46967521

IUPAC1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(CCCC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1C
InChIInChI=1S/C24H32N4O3/c1-17-14-22(30-3)18(2)13-19(17)5-4-6-23(29)27-8-10-28(11-9-27)24-25-15-20-16-31-12-7-21(20)26-24/h13-15H,4-12,16H2,1-3H3
InChIKeyKUEMIVLIOTYAPD-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.85
Rot. Bonds6

About 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one

1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one (PubChem CID 46967521) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one
PubChem CID46967521
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one
SMILESCOc1cc(C)c(CCCC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1C
InChIInChI=1S/C24H32N4O3/c1-17-14-22(30-3)18(2)13-19(17)5-4-6-23(29)27-8-10-28(11-9-27)24-25-15-20-16-31-12-7-21(20)26-24/h13-15H,4-12,16H2,1-3H3
InChIKeyKUEMIVLIOTYAPD-UHFFFAOYSA-N
XLogP2.85
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methoxy-2,5-dimethylphenyl)-1-morpholin-4-ylethanone
CID 110767973
N-[1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
CID 110239241
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110800534
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-ethoxy-3-methoxyphenyl)ethanone
CID 59670097
5-(4-methoxy-2,5-dimethylphenyl)pentanoic acid
CID 93185741
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037
N-[(3R)-1-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperidin-3-yl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 92589124
3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 77088462
4-(2,6-dimethylphenoxy)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108764444
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 59670385
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586
2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]acetamide
CID 122299176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The IUPAC name of 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one (CID 46967521) is 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The canonical SMILES for 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one is COc1cc(C)c(CCCC(=O)N2CCN(c3ncc4c(n3)CCOC4)CC2)cc1C.
What is the InChIKey of 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
The InChIKey is KUEMIVLIOTYAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17-14-22(30-3)18(2)13-19(17)5-4-6-23(29)27-8-10-28(11-9-27)24-25-15-20-16-31-12-7-21(20)26-24/h13-15H,4-12,16H2,1-3H3.
What are the key properties of 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one?
1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one has a molecular weight of 424.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl)piperazin-1-yl]-4-(4-methoxy-2,5-dimethylphenyl)butan-1-one is sourced from PubChem (CID 46967521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).