6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione

C27H23N3O3 — CID 137348721

IUPAC6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione
SMILESO=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32)
InChIKeyBHMKGMWMMMZMJN-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.03
Rot. Bonds6

About 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione

6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione (PubChem CID 137348721) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione
PubChem CID137348721
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione
SMILESO=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32)
InChIKeyBHMKGMWMMMZMJN-UHFFFAOYSA-N
XLogP5.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione?
The IUPAC name of 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione (CID 137348721) is 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione.
What is the SMILES notation for 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione?
The canonical SMILES for 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione is O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione?
The InChIKey is BHMKGMWMMMZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c31-26-15-25-22(17-29(26)16-20-8-3-1-4-9-20)18-30(27(32)28-25)23-12-7-13-24(14-23)33-19-21-10-5-2-6-11-21/h1-15,17H,16,18-19H2,(H,28,32).
What are the key properties of 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione?
6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione has a molecular weight of 437.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(3-phenylmethoxyphenyl)-1,4-dihydropyrido[4,3-d]pyrimidine-2,7-dione is sourced from PubChem (CID 137348721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).