5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

C16H22N4O2 — CID 11403887

IUPAC5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIInChI=1S/C16H22N4O2/c1-3-4-7-22-14-9-11(5-6-13(14)21-2)8-12-10-19-16(18)20-15(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKeyDWUKVVALJWDAKP-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.42
Rot. Bonds7

About 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 11403887) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID11403887
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC
InChIInChI=1S/C16H22N4O2/c1-3-4-7-22-14-9-11(5-6-13(14)21-2)8-12-10-19-16(18)20-15(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,19,20)
InChIKeyDWUKVVALJWDAKP-UHFFFAOYSA-N
XLogP2.42
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 71650296
5-[[3,4-bis(2-methoxyethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 14999854
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11617559
5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propoxyphenol
CID 23470807
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[[3-methoxy-4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
CID 11419251
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
5-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 3078601
5-[(4-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71377421
5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10335810
N-[4-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propylsulfonyl]phenyl]acetamide
CID 86737614

Frequently Asked Questions

What is the IUPAC name of 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 11403887) is 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC.
What is the InChIKey of 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is DWUKVVALJWDAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-3-4-7-22-14-9-11(5-6-13(14)21-2)8-12-10-19-16(18)20-15(12)17/h5-6,9-10H,3-4,7-8H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 302.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11403887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).