4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine

C9H15N5O2 — CID 46900833

IUPAC4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(OC)c1N=O
InChIInChI=1S/C9H15N5O2/c1-3-4-5-11-7-6(14-15)8(16-2)13-9(10)12-7/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyKVZHXHONKFXXCA-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.68
Rot. Bonds6

About 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine

4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine (PubChem CID 46900833) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine
PubChem CID46900833
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(OC)c1N=O
InChIInChI=1S/C9H15N5O2/c1-3-4-5-11-7-6(14-15)8(16-2)13-9(10)12-7/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyKVZHXHONKFXXCA-UHFFFAOYSA-N
XLogP1.68
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxy-5-nitrosopyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine (CID 46900833) is 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine is CCCCNc1nc(N)nc(OC)c1N=O.
What is the InChIKey of 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine?
The InChIKey is KVZHXHONKFXXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-3-4-5-11-7-6(14-15)8(16-2)13-9(10)12-7/h3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine?
4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine has a molecular weight of 225.25 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-methoxy-5-nitrosopyrimidine-2,4-diamine is sourced from PubChem (CID 46900833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).