4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine

C12H20N4O — CID 58330410

IUPAC4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
SMILESCCCCNc1cc(C2CCOC2)nc(N)n1
InChIInChI=1S/C12H20N4O/c1-2-3-5-14-11-7-10(15-12(13)16-11)9-4-6-17-8-9/h7,9H,2-6,8H2,1H3,(H3,13,14,15,16)
InChIKeyDGDVCPPXBOOHLO-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.77
Rot. Bonds5

About 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine

4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine (PubChem CID 58330410) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
PubChem CID58330410
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine
SMILESCCCCNc1cc(C2CCOC2)nc(N)n1
InChIInChI=1S/C12H20N4O/c1-2-3-5-14-11-7-10(15-12(13)16-11)9-4-6-17-8-9/h7,9H,2-6,8H2,1H3,(H3,13,14,15,16)
InChIKeyDGDVCPPXBOOHLO-UHFFFAOYSA-N
XLogP1.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine (CID 58330410) is 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine is CCCCNc1cc(C2CCOC2)nc(N)n1.
What is the InChIKey of 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine?
The InChIKey is DGDVCPPXBOOHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-3-5-14-11-7-10(15-12(13)16-11)9-4-6-17-8-9/h7,9H,2-6,8H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine?
4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine has a molecular weight of 236.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-(oxolan-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58330410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).