2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

C13H22N4O — CID 112882998

IUPAC2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCC2CCCO2)n1
InChIInChI=1S/C13H22N4O/c1-2-3-7-14-13-15-8-6-12(17-13)16-10-11-5-4-9-18-11/h6,8,11H,2-5,7,9-10H2,1H3,(H2,14,15,16,17)
InChIKeyDPOSYQTXUCURRH-UHFFFAOYSA-N
MW250.35 g/mol
LogP2.28
Rot. Bonds7

About 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine

2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112882998) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112882998
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCCCNc1nccc(NCC2CCCO2)n1
InChIInChI=1S/C13H22N4O/c1-2-3-7-14-13-15-8-6-12(17-13)16-10-11-5-4-9-18-11/h6,8,11H,2-5,7,9-10H2,1H3,(H2,14,15,16,17)
InChIKeyDPOSYQTXUCURRH-UHFFFAOYSA-N
XLogP2.28
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.28
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 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine (CID 112882998) is 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is CCCCNc1nccc(NCC2CCCO2)n1.
What is the InChIKey of 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is DPOSYQTXUCURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-3-7-14-13-15-8-6-12(17-13)16-10-11-5-4-9-18-11/h6,8,11H,2-5,7,9-10H2,1H3,(H2,14,15,16,17).
What are the key properties of 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine?
2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 250.35 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112882998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).