2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde

C17H15Cl2N5O2 — CID 166101787

IUPAC2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde
SMILESCn1cc(Cc2c(Cl)cccc2OCC=O)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C17H15Cl2N5O2/c1-24-9-10(16(23-24)13-8-15(19)22-17(20)21-13)7-11-12(18)3-2-4-14(11)26-6-5-25/h2-5,8-9H,6-7H2,1H3,(H2,20,21,22)
InChIKeyWDEMCRTZAPDTJM-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.93
Rot. Bonds6

About 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde

2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde (PubChem CID 166101787) has the molecular formula C17H15Cl2N5O2 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde
PubChem CID166101787
Molecular FormulaC17H15Cl2N5O2
Molecular Weight392.25 g/mol
Exact Mass391.06
IUPAC Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde
SMILESCn1cc(Cc2c(Cl)cccc2OCC=O)c(-c2cc(Cl)nc(N)n2)n1
InChIInChI=1S/C17H15Cl2N5O2/c1-24-9-10(16(23-24)13-8-15(19)22-17(20)21-13)7-11-12(18)3-2-4-14(11)26-6-5-25/h2-5,8-9H,6-7H2,1H3,(H2,20,21,22)
InChIKeyWDEMCRTZAPDTJM-UHFFFAOYSA-N
XLogP2.93
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde?
The IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde (CID 166101787) is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde.
What is the SMILES notation for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde?
The canonical SMILES for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde is Cn1cc(Cc2c(Cl)cccc2OCC=O)c(-c2cc(Cl)nc(N)n2)n1.
What is the InChIKey of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde?
The InChIKey is WDEMCRTZAPDTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2/c1-24-9-10(16(23-24)13-8-15(19)22-17(20)21-13)7-11-12(18)3-2-4-14(11)26-6-5-25/h2-5,8-9H,6-7H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde?
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde has a molecular weight of 392.25 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]-3-chlorophenoxy]acetaldehyde is sourced from PubChem (CID 166101787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).