5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine

C12H21N5 — CID 135252889

IUPAC5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
SMILESC=CCCNc1cnc(N)nc1NCCCC
InChIInChI=1S/C12H21N5/c1-3-5-7-14-10-9-16-12(13)17-11(10)15-8-6-4-2/h3,9,14H,1,4-8H2,2H3,(H3,13,15,16,17)
InChIKeyBOPQRLRMMFMXIG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.26
Rot. Bonds8

About 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine

5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine (PubChem CID 135252889) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
PubChem CID135252889
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
SMILESC=CCCNc1cnc(N)nc1NCCCC
InChIInChI=1S/C12H21N5/c1-3-5-7-14-10-9-16-12(13)17-11(10)15-8-6-4-2/h3,9,14H,1,4-8H2,2H3,(H3,13,15,16,17)
InChIKeyBOPQRLRMMFMXIG-UHFFFAOYSA-N
XLogP2.26
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N,5-N-dibutyl-2-methylpyrimidine-4,5-diamine
CID 18737835
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
ethyl N-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethyl]carbamate
CID 70856475
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
4-N-butyl-5-[2-(diazet-3-yl)ethyl]pyrimidine-2,4-diamine
CID 134569298
CID 89037212
CID 89037212
4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
4-N-butyl-5-[(4-ethylphenyl)methylsulfanyl]pyrimidine-2,4-diamine
CID 134569001
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
CID 134569048
4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine
CID 134568892

Frequently Asked Questions

What is the IUPAC name of 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine?
The IUPAC name of 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine (CID 135252889) is 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine.
What is the SMILES notation for 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine?
The canonical SMILES for 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine is C=CCCNc1cnc(N)nc1NCCCC.
What is the InChIKey of 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine?
The InChIKey is BOPQRLRMMFMXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-3-5-7-14-10-9-16-12(13)17-11(10)15-8-6-4-2/h3,9,14H,1,4-8H2,2H3,(H3,13,15,16,17).
What are the key properties of 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine?
5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine has a molecular weight of 235.33 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine is sourced from PubChem (CID 135252889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).