4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine

C13H15FN4 — CID 80765017

IUPAC4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C13H15FN4/c1-9-16-12(15)7-13(17-9)18(2)8-10-4-3-5-11(14)6-10/h3-7H,8H2,1-2H3,(H2,15,16,17)
InChIKeyJWRQFYFGKQACQX-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.14
Rot. Bonds3

About 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine

4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 80765017) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID80765017
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC Name4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(N(C)Cc2cccc(F)c2)n1
InChIInChI=1S/C13H15FN4/c1-9-16-12(15)7-13(17-9)18(2)8-10-4-3-5-11(14)6-10/h3-7H,8H2,1-2H3,(H2,15,16,17)
InChIKeyJWRQFYFGKQACQX-UHFFFAOYSA-N
XLogP2.14
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3-fluorophenyl)methyl]-4-N-methyl-2-propylpyrimidine-4,6-diamine
CID 80945613
4-N-[(3-methoxyphenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine
CID 80794623
6-fluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridin-2-amine
CID 61228402
2-chloro-N-[(3-fluorophenyl)methyl]-N,6-dimethylpyrimidin-4-amine
CID 62477954
2-N-[(3-fluorophenyl)methyl]-2-N-methylpyridine-2,5-diamine
CID 28801852
6-[(3-fluorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589215
N-benzyl-6-(4-fluorophenyl)-N,2-dimethylpyrimidin-4-amine
CID 4259434
4-N-[(3-bromophenyl)methyl]-4-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771045
2-ethyl-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
CID 80934212
2-N-[(3-fluorophenyl)methyl]-2-N,4-N,4-N-trimethylpyrimidine-2,4-diamine
CID 133382201
6-N-ethyl-4-N-[(3-fluorophenyl)methyl]-4-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80749797
2-[(3-fluorophenyl)methyl-methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 61175772

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine (CID 80765017) is 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine is Cc1nc(N)cc(N(C)Cc2cccc(F)c2)n1.
What is the InChIKey of 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is JWRQFYFGKQACQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c1-9-16-12(15)7-13(17-9)18(2)8-10-4-3-5-11(14)6-10/h3-7H,8H2,1-2H3,(H2,15,16,17).
What are the key properties of 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine?
4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 246.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-fluorophenyl)methyl]-4-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80765017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).