2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide

C26H30N4O3 — CID 50826365

IUPAC2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-18(2)25-28-23-16-29(15-19-7-5-4-6-8-19)14-13-22(23)26(32)30(25)17-24(31)27-20-9-11-21(33-3)12-10-20/h4-12,18H,13-17H2,1-3H3,(H,27,31)
InChIKeyMBXREMYQRJXRGW-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.57
Rot. Bonds7

About 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide

2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide (PubChem CID 50826365) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide
PubChem CID50826365
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-18(2)25-28-23-16-29(15-19-7-5-4-6-8-19)14-13-22(23)26(32)30(25)17-24(31)27-20-9-11-21(33-3)12-10-20/h4-12,18H,13-17H2,1-3H3,(H,27,31)
InChIKeyMBXREMYQRJXRGW-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide (CID 50826365) is 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1.
What is the InChIKey of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is MBXREMYQRJXRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18(2)25-28-23-16-29(15-19-7-5-4-6-8-19)14-13-22(23)26(32)30(25)17-24(31)27-20-9-11-21(33-3)12-10-20/h4-12,18H,13-17H2,1-3H3,(H,27,31).
What are the key properties of 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide?
2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-benzyl-4-oxo-2-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 50826365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).