2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-

C12H14N4O — CID 101067

IUPAC5-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOC1=CC=CC(=C1)CC2=CN=C(N=C2N)N
InChIInChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
InChIKeyVJSZGADWCZOKOK-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.50
Rot. Bonds3

About 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-

2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)- (PubChem CID 101067) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
PubChem CID101067
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCOC1=CC=CC(=C1)CC2=CN=C(N=C2N)N
InChIInChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
InChIKeyVJSZGADWCZOKOK-UHFFFAOYSA-N
XLogP1.50
TPSA87.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity239

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Ormetoprim
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Flurprimidol
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Aditoprime
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2,4-Diamino-5-piperonylpyrimidine
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GW-2580
CID 11617559
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Frequently Asked Questions

What is the IUPAC name of 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-?
The IUPAC name of 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)- (CID 101067) is 5-[(3-methoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-?
The canonical SMILES for 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)- is COC1=CC=CC(=C1)CC2=CN=C(N=C2N)N.
What is the InChIKey of 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-?
The InChIKey is VJSZGADWCZOKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16).
What are the key properties of 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-?
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)- has a molecular weight of 230.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)- is sourced from PubChem (CID 101067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).