[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine

C21H18Cl2N4O — CID 11531704

IUPAC[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESCOc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIInChI=1S/C21H18Cl2N4O/c1-12-17(11-24)21(16-8-5-14(22)9-18(16)23)27-20(25-12)10-19(26-27)13-3-6-15(28-2)7-4-13/h3-10H,11,24H2,1-2H3
InChIKeyWMNDYRLAAULBQD-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.15
Rot. Bonds4

About [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine

[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine (PubChem CID 11531704) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine.

Molecular Properties

Compound Name[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine
PubChem CID11531704
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine
SMILESCOc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1
InChIInChI=1S/C21H18Cl2N4O/c1-12-17(11-24)21(16-8-5-14(22)9-18(16)23)27-20(25-12)10-19(26-27)13-3-6-15(28-2)7-4-13/h3-10H,11,24H2,1-2H3
InChIKeyWMNDYRLAAULBQD-UHFFFAOYSA-N
XLogP5.15
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The IUPAC name of [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine (CID 11531704) is [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine.
What is the SMILES notation for [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The canonical SMILES for [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine is COc1ccc(-c2cc3nc(C)c(CN)c(-c4ccc(Cl)cc4Cl)n3n2)cc1.
What is the InChIKey of [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
The InChIKey is WMNDYRLAAULBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c1-12-17(11-24)21(16-8-5-14(22)9-18(16)23)27-20(25-12)10-19(26-27)13-3-6-15(28-2)7-4-13/h3-10H,11,24H2,1-2H3.
What are the key properties of [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine?
[7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine has a molecular weight of 413.31 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]methanamine is sourced from PubChem (CID 11531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).