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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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).