[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

C18H18ClN5O4 — CID 42031150

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)Cn2cnc3c(cnn3C)c2=O)c(Cl)c1
InChIInChI=1S/C18H18ClN5O4/c1-10-4-11(2)16(13(19)5-10)22-14(25)8-28-15(26)7-24-9-20-17-12(18(24)27)6-21-23(17)3/h4-6,9H,7-8H2,1-3H3,(H,22,25)
InChIKeyLOJVYLAUQCOVOT-UHFFFAOYSA-N
MW403.83 g/mol
LogP1.58
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 42031150) has the molecular formula C18H18ClN5O4 and a molecular weight of 403.83 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID42031150
Molecular FormulaC18H18ClN5O4
Molecular Weight403.83 g/mol
Exact Mass403.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCc1cc(C)c(NC(=O)COC(=O)Cn2cnc3c(cnn3C)c2=O)c(Cl)c1
InChIInChI=1S/C18H18ClN5O4/c1-10-4-11(2)16(13(19)5-10)22-14(25)8-28-15(26)7-24-9-20-17-12(18(24)27)6-21-23(17)3/h4-6,9H,7-8H2,1-3H3,(H,22,25)
InChIKeyLOJVYLAUQCOVOT-UHFFFAOYSA-N
XLogP1.58
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 42031150) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is Cc1cc(C)c(NC(=O)COC(=O)Cn2cnc3c(cnn3C)c2=O)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is LOJVYLAUQCOVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4/c1-10-4-11(2)16(13(19)5-10)22-14(25)8-28-15(26)7-24-9-20-17-12(18(24)27)6-21-23(17)3/h4-6,9H,7-8H2,1-3H3,(H,22,25).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 403.83 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 42031150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).