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

C12H13FN4O — CID 114053013

IUPAC4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NCc2cccc(F)c2)nc(N)n1
InChIInChI=1S/C12H13FN4O/c1-18-11-6-10(16-12(14)17-11)15-7-8-3-2-4-9(13)5-8/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyITFWZMJZCGOQGB-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.82
Rot. Bonds4

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

4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine (PubChem CID 114053013) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine
PubChem CID114053013
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine
SMILESCOc1cc(NCc2cccc(F)c2)nc(N)n1
InChIInChI=1S/C12H13FN4O/c1-18-11-6-10(16-12(14)17-11)15-7-8-3-2-4-9(13)5-8/h2-6H,7H2,1H3,(H3,14,15,16,17)
InChIKeyITFWZMJZCGOQGB-UHFFFAOYSA-N
XLogP1.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 113268079
6-methoxy-4-N-[(2-methoxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine
CID 104696689
6-methoxy-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 103817433
N-[(3-fluorophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802193
4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine
CID 80870028
2-N-ethyl-6-N-[(3-fluorophenyl)methyl]pyridine-2,6-diamine
CID 80771478
N-[(4-fluorophenyl)methyl]-6-methoxy-2-methylpyrimidin-4-amine
CID 66326678
2-ethyl-N-[(3-fluorophenyl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80939549
[3-[[(6-methoxy-2-methylpyrimidin-4-yl)amino]methyl]phenyl]methanol
CID 107232135
N-[(3-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-amine
CID 43428292
4-N-[(2-methoxy-4-pyridinyl)methyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80831217
2-N-[(3-fluorophenyl)methyl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80772014

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine (CID 114053013) is 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine is COc1cc(NCc2cccc(F)c2)nc(N)n1.
What is the InChIKey of 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine?
The InChIKey is ITFWZMJZCGOQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-18-11-6-10(16-12(14)17-11)15-7-8-3-2-4-9(13)5-8/h2-6H,7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine?
4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine has a molecular weight of 248.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine is sourced from PubChem (CID 114053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).