7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H23N5O3 — CID 136881268

IUPAC7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(OC(C)C(=O)N2CCc3c(nc(-c4cnccn4)[nH]c3=O)C2)cc1C
InChIInChI=1S/C22H23N5O3/c1-13-4-5-16(10-14(13)2)30-15(3)22(29)27-9-6-17-19(12-27)25-20(26-21(17)28)18-11-23-7-8-24-18/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H,25,26,28)
InChIKeyLRQCDHLNLRHDKM-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.20
Rot. Bonds4

About 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136881268) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136881268
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(OC(C)C(=O)N2CCc3c(nc(-c4cnccn4)[nH]c3=O)C2)cc1C
InChIInChI=1S/C22H23N5O3/c1-13-4-5-16(10-14(13)2)30-15(3)22(29)27-9-6-17-19(12-27)25-20(26-21(17)28)18-11-23-7-8-24-18/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H,25,26,28)
InChIKeyLRQCDHLNLRHDKM-UHFFFAOYSA-N
XLogP2.20
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2R)-2-(4-ethoxyphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136820952
6-[2-(2-fluorophenoxy)propanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136881348
7-(3-methoxypropanoyl)-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136820999
6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136820861
6-[2-(4-methoxyphenoxy)acetyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136881319
7-[(2S)-oxolane-2-carbonyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136678905
6-(2-methoxyacetyl)-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136820996
6-[4-(2,4-dimethylphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136881343
7-[(4-methoxy-2,3-dimethylphenyl)methyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136851025
2-(3,4-dimethylphenoxy)-1-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 110234014
7-(2-cyclopentylacetyl)-2-(5-methylpyrazin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136874996
2-(5-methylpyrazin-2-yl)-7-(2-pyridin-2-ylacetyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136874997

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136881268) is 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(OC(C)C(=O)N2CCc3c(nc(-c4cnccn4)[nH]c3=O)C2)cc1C.
What is the InChIKey of 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LRQCDHLNLRHDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-4-5-16(10-14(13)2)30-15(3)22(29)27-9-6-17-19(12-27)25-20(26-21(17)28)18-11-23-7-8-24-18/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H,25,26,28).
What are the key properties of 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 405.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dimethylphenoxy)propanoyl]-2-pyrazin-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136881268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).