4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine

C16H21FN4 — CID 112891121

IUPAC4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
SMILESCC(C)CCNc1nccc(NCc2ccccc2F)n1
InChIInChI=1S/C16H21FN4/c1-12(2)7-9-18-16-19-10-8-15(21-16)20-11-13-5-3-4-6-14(13)17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyXBXHMTIWLRIVSK-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.69
Rot. Bonds7

About 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine

4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine (PubChem CID 112891121) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
PubChem CID112891121
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC Name4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine
SMILESCC(C)CCNc1nccc(NCc2ccccc2F)n1
InChIInChI=1S/C16H21FN4/c1-12(2)7-9-18-16-19-10-8-15(21-16)20-11-13-5-3-4-6-14(13)17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyXBXHMTIWLRIVSK-UHFFFAOYSA-N
XLogP3.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891248
N-[(2-fluorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109305403
2-N-[2-(2-fluorophenyl)ethyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892117
2-N-(2,6-difluorophenyl)-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112900250
4-N-[(2-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891132
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891261
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112891882
4-N-[(2-fluorophenyl)methyl]-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112891151
2-N-(4-bromophenyl)-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891168
2-N-cyclohexyl-4-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112884943
4-N-[(2-fluorophenyl)methyl]-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891181
2-N-butan-2-yl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112883701

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine (CID 112891121) is 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine is CC(C)CCNc1nccc(NCc2ccccc2F)n1.
What is the InChIKey of 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine?
The InChIKey is XBXHMTIWLRIVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-12(2)7-9-18-16-19-10-8-15(21-16)20-11-13-5-3-4-6-14(13)17/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine?
4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-fluorophenyl)methyl]-2-N-(3-methylbutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112891121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).