6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H28ClN5O — CID 46346060

IUPAC6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccc3Cl)C4)CC2)cc1
InChIInChI=1S/C25H28ClN5O/c1-32-22-8-6-21(7-9-22)30-12-14-31(15-13-30)25-27-16-20-18-29(11-10-24(20)28-25)17-19-4-2-3-5-23(19)26/h2-9,16H,10-15,17-18H2,1H3
InChIKeyHJSXSMLXROODTL-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.02
Rot. Bonds5

About 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46346060) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46346060
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccc3Cl)C4)CC2)cc1
InChIInChI=1S/C25H28ClN5O/c1-32-22-8-6-21(7-9-22)30-12-14-31(15-13-30)25-27-16-20-18-29(11-10-24(20)28-25)17-19-4-2-3-5-23(19)26/h2-9,16H,10-15,17-18H2,1H3
InChIKeyHJSXSMLXROODTL-UHFFFAOYSA-N
XLogP4.02
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46346060) is 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccccc3Cl)C4)CC2)cc1.
What is the InChIKey of 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is HJSXSMLXROODTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-32-22-8-6-21(7-9-22)30-12-14-31(15-13-30)25-27-16-20-18-29(11-10-24(20)28-25)17-19-4-2-3-5-23(19)26/h2-9,16H,10-15,17-18H2,1H3.
What are the key properties of 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 449.99 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46346060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).