2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C26H30N4O3 — CID 155113222

IUPAC2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCCn1c(NCc2ccccc2)nc2c(c1=O)CCN(C(=O)c1ccc(C)c(C)c1)C2
InChIInChI=1S/C26H30N4O3/c1-18-9-10-21(15-19(18)2)24(31)29-12-11-22-23(17-29)28-26(30(25(22)32)13-14-33-3)27-16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyLUVAKJKBDZENCJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.32
Rot. Bonds7

About 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113222) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113222
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCOCCn1c(NCc2ccccc2)nc2c(c1=O)CCN(C(=O)c1ccc(C)c(C)c1)C2
InChIInChI=1S/C26H30N4O3/c1-18-9-10-21(15-19(18)2)24(31)29-12-11-22-23(17-29)28-26(30(25(22)32)13-14-33-3)27-16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,28)
InChIKeyLUVAKJKBDZENCJ-UHFFFAOYSA-N
XLogP3.32
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113222) is 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is COCCn1c(NCc2ccccc2)nc2c(c1=O)CCN(C(=O)c1ccc(C)c(C)c1)C2.
What is the InChIKey of 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is LUVAKJKBDZENCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-9-10-21(15-19(18)2)24(31)29-12-11-22-23(17-29)28-26(30(25(22)32)13-14-33-3)27-16-20-7-5-4-6-8-20/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,28).
What are the key properties of 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-7-(3,4-dimethylbenzoyl)-3-(2-methoxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).