6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine

C20H30N4O — CID 10807265

IUPAC6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIInChI=1S/C20H30N4O/c1-3-5-6-7-8-12-25-16-11-9-10-15(13-16)14-17-18(4-2)23-20(22)24-19(17)21/h9-11,13H,3-8,12,14H2,1-2H3,(H4,21,22,23,24)
InChIKeyPXQRPGCLAGOHNS-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.14
Rot. Bonds10

About 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine

6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 10807265) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID10807265
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC Name6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIInChI=1S/C20H30N4O/c1-3-5-6-7-8-12-25-16-11-9-10-15(13-16)14-17-18(4-2)23-20(22)24-19(17)21/h9-11,13H,3-8,12,14H2,1-2H3,(H4,21,22,23,24)
InChIKeyPXQRPGCLAGOHNS-UHFFFAOYSA-N
XLogP4.14
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.14
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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Related Compounds

2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
5-(3-Chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine
CID 10927461
6-Ethyl-5-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 13926986
5-[3-[3-(3,5-Dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195124
5-[3-[3-Methoxy-5-(p-tolyl)phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
CID 25195125
5-(3-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 50992060
5-(4-{3-[(2,4-Diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 60199138
5-(3-(2,5-Dimethoxyphenyl)prop-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine
CID 25058133
5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 25093369
5-[(3s)-3-(2-Methoxybiphenyl-4-Yl)but-1-Yn-1-Yl]-6-Methylpyrimidine-2,4-Diamine
CID 25195365
5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
CID 44144378
5-((3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl)-6-methylpyrimidine-2,4-diamine
CID 44144379

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 10807265) is 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1.
What is the InChIKey of 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is PXQRPGCLAGOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-5-6-7-8-12-25-16-11-9-10-15(13-16)14-17-18(4-2)23-20(22)24-19(17)21/h9-11,13H,3-8,12,14H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine?
6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 342.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(3-heptoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10807265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).