2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine

C13H17FN4 — CID 154168112

IUPAC2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine
SMILESCC1=C(C)C(N)=NC(N)(Cc2cccc(F)c2)N1
InChIInChI=1S/C13H17FN4/c1-8-9(2)17-13(16,18-12(8)15)7-10-4-3-5-11(14)6-10/h3-6,17H,7,16H2,1-2H3,(H2,15,18)
InChIKeyCXAABHKZSYZZRM-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.24
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine

2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine (PubChem CID 154168112) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine
PubChem CID154168112
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine
SMILESCC1=C(C)C(N)=NC(N)(Cc2cccc(F)c2)N1
InChIInChI=1S/C13H17FN4/c1-8-9(2)17-13(16,18-12(8)15)7-10-4-3-5-11(14)6-10/h3-6,17H,7,16H2,1-2H3,(H2,15,18)
InChIKeyCXAABHKZSYZZRM-UHFFFAOYSA-N
XLogP1.24
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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6-[2-(3-fluorophenyl)ethyl]-4-methylpyridin-2-amine;methane
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1-[(3-fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 66765108
N-[(3-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547419
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CID 105468725
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CID 114834360

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine (CID 154168112) is 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine is CC1=C(C)C(N)=NC(N)(Cc2cccc(F)c2)N1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine?
The InChIKey is CXAABHKZSYZZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-8-9(2)17-13(16,18-12(8)15)7-10-4-3-5-11(14)6-10/h3-6,17H,7,16H2,1-2H3,(H2,15,18).
What are the key properties of 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine?
2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine has a molecular weight of 248.31 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5,6-dimethyl-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154168112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).