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

C13H16N4O — CID 10634047

IUPAC5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-4-9(7-11)6-10-8-16-13(15)17-12(10)14/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17)
InChIKeyKTYSFHHOATVLLG-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.63
Rot. Bonds4

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

5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 10634047) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID10634047
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIInChI=1S/C13H16N4O/c1-2-18-11-5-3-4-9(7-11)6-10-8-16-13(15)17-12(10)14/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17)
InChIKeyKTYSFHHOATVLLG-UHFFFAOYSA-N
XLogP1.63
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 10634047) is 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine is CCOc1cccc(Cc2cnc(N)nc2N)c1.
What is the InChIKey of 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KTYSFHHOATVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-2-18-11-5-3-4-9(7-11)6-10-8-16-13(15)17-12(10)14/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17).
What are the key properties of 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 244.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10634047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).