[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone

C21H21N5O3 — CID 118970904

IUPAC[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone
SMILESCOc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cccnc2)C3)cc(OC)c1
InChIInChI=1S/C21H21N5O3/c1-28-17-8-16(9-18(10-17)29-2)24-21-23-12-15-13-26(7-5-19(15)25-21)20(27)14-4-3-6-22-11-14/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,23,24,25)
InChIKeyOBYUARSXZKLKQF-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.83
Rot. Bonds5

About [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone

[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone (PubChem CID 118970904) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone
PubChem CID118970904
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone
SMILESCOc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cccnc2)C3)cc(OC)c1
InChIInChI=1S/C21H21N5O3/c1-28-17-8-16(9-18(10-17)29-2)24-21-23-12-15-13-26(7-5-19(15)25-21)20(27)14-4-3-6-22-11-14/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,23,24,25)
InChIKeyOBYUARSXZKLKQF-UHFFFAOYSA-N
XLogP2.83
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone (CID 118970904) is [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone is COc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cccnc2)C3)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone?
The InChIKey is OBYUARSXZKLKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-28-17-8-16(9-18(10-17)29-2)24-21-23-12-15-13-26(7-5-19(15)25-21)20(27)14-4-3-6-22-11-14/h3-4,6,8-12H,5,7,13H2,1-2H3,(H,23,24,25).
What are the key properties of [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone?
[2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone has a molecular weight of 391.43 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 118970904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).