7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H29N3O3 — CID 135863624

IUPAC7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)c(OCC)c1
InChIInChI=1S/C21H29N3O3/c1-5-26-16-8-7-15(19(11-16)27-6-2)12-24-10-9-17-18(13-24)22-20(14(3)4)23-21(17)25/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,22,23,25)
InChIKeyMXDQUTCRTUPNDG-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.25
Rot. Bonds7

About 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863624) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863624
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCOc1ccc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)c(OCC)c1
InChIInChI=1S/C21H29N3O3/c1-5-26-16-8-7-15(19(11-16)27-6-2)12-24-10-9-17-18(13-24)22-20(14(3)4)23-21(17)25/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,22,23,25)
InChIKeyMXDQUTCRTUPNDG-UHFFFAOYSA-N
XLogP3.25
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863626
6-[(2,4-diethoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916906
6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917028
7-[(2,4-difluorophenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863644
2-cyclopropyl-7-[(2,5-diethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863817
7-(ethoxymethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866124
6-[(2,5-diethoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917116
7-[(3,4-dimethylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865122
7-[(3-fluoro-2-methylphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865621
7-[(3,5-dihydroxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865222
7-[(2-ethoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864427
7-(1H-indol-7-ylmethyl)-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867044

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863624) is 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCOc1ccc(CN2CCc3c(nc(C(C)C)[nH]c3=O)C2)c(OCC)c1.
What is the InChIKey of 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MXDQUTCRTUPNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-26-16-8-7-15(19(11-16)27-6-2)12-24-10-9-17-18(13-24)22-20(14(3)4)23-21(17)25/h7-8,11,14H,5-6,9-10,12-13H2,1-4H3,(H,22,23,25).
What are the key properties of 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 371.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-diethoxyphenyl)methyl]-2-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).