5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine

C23H34N4O2 — CID 540791

IUPAC5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCCCC1(C)Oc2ccc(Cc3cnc(N)nc3N)cc2O1
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-9-10-13-23(2)28-19-12-11-17(15-20(19)29-23)14-18-16-26-22(25)27-21(18)24/h11-12,15-16H,3-10,13-14H2,1-2H3,(H4,24,25,26,27)
InChIKeyKXPAWXLWLVBRMS-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.25
Rot. Bonds11

About 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine

5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 540791) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID540791
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCCCC1(C)Oc2ccc(Cc3cnc(N)nc3N)cc2O1
InChIInChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-9-10-13-23(2)28-19-12-11-17(15-20(19)29-23)14-18-16-26-22(25)27-21(18)24/h11-12,15-16H,3-10,13-14H2,1-2H3,(H4,24,25,26,27)
InChIKeyKXPAWXLWLVBRMS-UHFFFAOYSA-N
XLogP5.25
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine (CID 540791) is 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine is CCCCCCCCCCC1(C)Oc2ccc(Cc3cnc(N)nc3N)cc2O1.
What is the InChIKey of 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KXPAWXLWLVBRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-3-4-5-6-7-8-9-10-13-23(2)28-19-12-11-17(15-20(19)29-23)14-18-16-26-22(25)27-21(18)24/h11-12,15-16H,3-10,13-14H2,1-2H3,(H4,24,25,26,27).
What are the key properties of 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine?
5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 398.55 g/mol, XLogP of 5.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-decyl-2-methyl-1,3-benzodioxol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 540791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).