(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C22H26N6O4 — CID 118970893

IUPAC(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cc(C)nn2C)C3)cc(OC)c1OC
InChIInChI=1S/C22H26N6O4/c1-13-8-17(27(2)26-13)21(29)28-7-6-16-14(12-28)11-23-22(25-16)24-15-9-18(30-3)20(32-5)19(10-15)31-4/h8-11H,6-7,12H2,1-5H3,(H,23,24,25)
InChIKeyHHSBCGXINLUMIN-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.49
Rot. Bonds6

About (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 118970893) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID118970893
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCOc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cc(C)nn2C)C3)cc(OC)c1OC
InChIInChI=1S/C22H26N6O4/c1-13-8-17(27(2)26-13)21(29)28-7-6-16-14(12-28)11-23-22(25-16)24-15-9-18(30-3)20(32-5)19(10-15)31-4/h8-11H,6-7,12H2,1-5H3,(H,23,24,25)
InChIKeyHHSBCGXINLUMIN-UHFFFAOYSA-N
XLogP2.49
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 118970893) is (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is COc1cc(Nc2ncc3c(n2)CCN(C(=O)c2cc(C)nn2C)C3)cc(OC)c1OC.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is HHSBCGXINLUMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-13-8-17(27(2)26-13)21(29)28-7-6-16-14(12-28)11-23-22(25-16)24-15-9-18(30-3)20(32-5)19(10-15)31-4/h8-11H,6-7,12H2,1-5H3,(H,23,24,25).
What are the key properties of (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 438.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl)-[2-(3,4,5-trimethoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 118970893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).