ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate

C19H19ClN4O4 — CID 46047285

IUPACethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O4/c1-2-28-15(25)10-22-11-21-17-16(22)18(26)23(9-12-3-4-12)19(27)24(17)14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyXNCNMPSUVWFAOF-UHFFFAOYSA-N
MW402.84 g/mol
LogP1.98
Rot. Bonds6

About ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate

ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate (PubChem CID 46047285) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
PubChem CID46047285
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O4/c1-2-28-15(25)10-22-11-21-17-16(22)18(26)23(9-12-3-4-12)19(27)24(17)14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyXNCNMPSUVWFAOF-UHFFFAOYSA-N
XLogP1.98
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate (CID 46047285) is ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1cnc2c1c(=O)n(CC1CC1)c(=O)n2-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is XNCNMPSUVWFAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-2-28-15(25)10-22-11-21-17-16(22)18(26)23(9-12-3-4-12)19(27)24(17)14-7-5-13(20)6-8-14/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 402.84 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)-1-(cyclopropylmethyl)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 46047285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).