[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate

C20H26N6O4 — CID 25069791

IUPAC[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N6O4/c1-3-11-25-17-15(18(27)26(12-4-2)20(25)29)23-16(24-17)13-5-7-14(8-6-13)30-19(28)22-10-9-21/h5-8H,3-4,9-12,21H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyNFGNUBJZCNWODQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.42
Rot. Bonds8

About [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate

[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate (PubChem CID 25069791) has the molecular formula C20H26N6O4 and a molecular weight of 414.47 g/mol. Its IUPAC name is [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
PubChem CID25069791
Molecular FormulaC20H26N6O4
Molecular Weight414.47 g/mol
Exact Mass414.20
IUPAC Name[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(OC(=O)NCCN)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C20H26N6O4/c1-3-11-25-17-15(18(27)26(12-4-2)20(25)29)23-16(24-17)13-5-7-14(8-6-13)30-19(28)22-10-9-21/h5-8H,3-4,9-12,21H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyNFGNUBJZCNWODQ-UHFFFAOYSA-N
XLogP1.42
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate?
The IUPAC name of [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate (CID 25069791) is [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate is CCCn1c(=O)c2[nH]c(-c3ccc(OC(=O)NCCN)cc3)nc2n(CCC)c1=O.
What is the InChIKey of [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate?
The InChIKey is NFGNUBJZCNWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4/c1-3-11-25-17-15(18(27)26(12-4-2)20(25)29)23-16(24-17)13-5-7-14(8-6-13)30-19(28)22-10-9-21/h5-8H,3-4,9-12,21H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate?
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate has a molecular weight of 414.47 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 25069791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).