4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride

C19H27ClN6O3 — CID 70053538

IUPAC4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(/C(N)=N/C)cc3)nc2n(CCC)c1=O.Cl.O
InChIInChI=1S/C19H24N6O2.ClH.H2O/c1-4-10-24-17-14(18(26)25(11-5-2)19(24)27)22-16(23-17)13-8-6-12(7-9-13)15(20)21-3;;/h6-9H,4-5,10-11H2,1-3H3,(H2,20,21)(H,22,23);1H;1H2
InChIKeyVJPXXSVYSUHIAK-UHFFFAOYSA-N
MW422.92 g/mol
LogP1.31
Rot. Bonds6

About 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride

4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride (PubChem CID 70053538) has the molecular formula C19H27ClN6O3 and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride.

Molecular Properties

Compound Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
PubChem CID70053538
Molecular FormulaC19H27ClN6O3
Molecular Weight422.92 g/mol
Exact Mass422.18
IUPAC Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(/C(N)=N/C)cc3)nc2n(CCC)c1=O.Cl.O
InChIInChI=1S/C19H24N6O2.ClH.H2O/c1-4-10-24-17-14(18(26)25(11-5-2)19(24)27)22-16(23-17)13-8-6-12(7-9-13)15(20)21-3;;/h6-9H,4-5,10-11H2,1-3H3,(H2,20,21)(H,22,23);1H;1H2
InChIKeyVJPXXSVYSUHIAK-UHFFFAOYSA-N
XLogP1.31
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride (CID 70053538) is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride.
What is the SMILES notation for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The canonical SMILES for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride is CCCn1c(=O)c2[nH]c(-c3ccc(/C(N)=N/C)cc3)nc2n(CCC)c1=O.Cl.O.
What is the InChIKey of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
The InChIKey is VJPXXSVYSUHIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.ClH.H2O/c1-4-10-24-17-14(18(26)25(11-5-2)19(24)27)22-16(23-17)13-8-6-12(7-9-13)15(20)21-3;;/h6-9H,4-5,10-11H2,1-3H3,(H2,20,21)(H,22,23);1H;1H2.
What are the key properties of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride?
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride has a molecular weight of 422.92 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride is sourced from PubChem (CID 70053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).