4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one

C12H13FN4O — CID 136972867

IUPAC4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1ccc(CNc2cc(=O)[nH]cn2)c(F)c1
InChIInChI=1S/C12H13FN4O/c13-10-3-8(5-14)1-2-9(10)6-15-11-4-12(18)17-7-16-11/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyJGWVKPQLVJMFTG-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.98
Rot. Bonds4

About 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one

4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136972867) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136972867
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1ccc(CNc2cc(=O)[nH]cn2)c(F)c1
InChIInChI=1S/C12H13FN4O/c13-10-3-8(5-14)1-2-9(10)6-15-11-4-12(18)17-7-16-11/h1-4,7H,5-6,14H2,(H2,15,16,17,18)
InChIKeyJGWVKPQLVJMFTG-UHFFFAOYSA-N
XLogP0.98
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one (CID 136972867) is 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one is NCc1ccc(CNc2cc(=O)[nH]cn2)c(F)c1.
What is the InChIKey of 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is JGWVKPQLVJMFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-10-3-8(5-14)1-2-9(10)6-15-11-4-12(18)17-7-16-11/h1-4,7H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 248.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).