4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine

C17H26N4O — CID 134568892

IUPAC4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCC1=CC=CC(C)C1C
InChIInChI=1S/C17H26N4O/c1-4-5-9-19-16-15(10-20-17(18)21-16)22-11-14-8-6-7-12(2)13(14)3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H3,18,19,20,21)
InChIKeyPGSODZHJPSBSRG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.42
Rot. Bonds7

About 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine

4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine (PubChem CID 134568892) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine
PubChem CID134568892
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1OCC1=CC=CC(C)C1C
InChIInChI=1S/C17H26N4O/c1-4-5-9-19-16-15(10-20-17(18)21-16)22-11-14-8-6-7-12(2)13(14)3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H3,18,19,20,21)
InChIKeyPGSODZHJPSBSRG-UHFFFAOYSA-N
XLogP3.42
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-butyl-5-(pyridin-2-ylmethoxy)pyrimidine-2,4-diamine
CID 71155558
4-N-butyl-5-[(2-methyl-2,3-dihydropyridin-6-yl)methoxy]pyrimidine-2,4-diamine
CID 134569361
4-N-butyl-5-(5-cyclohexa-2,4-dien-1-ylpentoxy)pyrimidine-2,4-diamine
CID 134569048
ethyl N-[2-[2-amino-4-(butylamino)pyrimidin-5-yl]oxyethyl]carbamate
CID 70856475
4-N-butyl-5-(2-methoxyphenoxy)pyrimidine-2,4-diamine
CID 70856461
4-N-butyl-5-[[5-(1,1-difluoropropyl)furan-2-yl]methoxy]pyrimidine-2,4-diamine
CID 123251818
CID 89037212
CID 89037212
4-N-butyl-5-[3-(3-ethoxy-4-methylphenyl)propoxy]pyrimidine-2,4-diamine
CID 134569380
4-N-butyl-5-hexylpyrimidine-2,4-diamine
CID 123602752
4-N-butyl-5-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 134568943
5-N-but-3-enyl-4-N-butylpyrimidine-2,4,5-triamine
CID 135252889
4-N-butyl-5-[2-(diazet-3-yl)ethyl]pyrimidine-2,4-diamine
CID 134569298

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine (CID 134568892) is 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1OCC1=CC=CC(C)C1C.
What is the InChIKey of 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine?
The InChIKey is PGSODZHJPSBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-4-5-9-19-16-15(10-20-17(18)21-16)22-11-14-8-6-7-12(2)13(14)3/h6-8,10,12-13H,4-5,9,11H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine?
4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine has a molecular weight of 302.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[(5,6-dimethylcyclohexa-1,3-dien-1-yl)methoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 134568892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).