2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

C20H23ClN6O2 — CID 166101630

IUPAC2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCN(C)CCOC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyDNOCFTKJMRTNST-UHFFFAOYSA-N
MW414.90 g/mol
LogP2.42
Rot. Bonds7

About 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 166101630) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
PubChem CID166101630
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCN(C)CCOC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIInChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24)
InChIKeyDNOCFTKJMRTNST-UHFFFAOYSA-N
XLogP2.42
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 166101630) is 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is CN(C)CCOC(=O)c1c(Cc2ccccc2)c(-c2cc(Cl)nc(N)n2)nn1C.
What is the InChIKey of 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is DNOCFTKJMRTNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-26(2)9-10-29-19(28)18-14(11-13-7-5-4-6-8-13)17(25-27(18)3)15-12-16(21)24-20(22)23-15/h4-8,12H,9-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 414.90 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166101630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).