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

C12H14FN5O — CID 136972869

IUPAC5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1ccc(CNc2nc[nH]c(=O)c2N)c(F)c1
InChIInChI=1S/C12H14FN5O/c13-9-3-7(4-14)1-2-8(9)5-16-11-10(15)12(19)18-6-17-11/h1-3,6H,4-5,14-15H2,(H2,16,17,18,19)
InChIKeyMRWKDTWBCXRSHO-UHFFFAOYSA-N
MW263.28 g/mol
LogP0.56
Rot. Bonds4

About 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one

5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one (PubChem CID 136972869) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
PubChem CID136972869
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one
SMILESNCc1ccc(CNc2nc[nH]c(=O)c2N)c(F)c1
InChIInChI=1S/C12H14FN5O/c13-9-3-7(4-14)1-2-8(9)5-16-11-10(15)12(19)18-6-17-11/h1-3,6H,4-5,14-15H2,(H2,16,17,18,19)
InChIKeyMRWKDTWBCXRSHO-UHFFFAOYSA-N
XLogP0.56
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-4-[[3-(aminomethyl)phenyl]methylamino]-1H-pyrimidin-6-one
CID 136972704
6-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-2H-1,2,4-triazine-3,5-dione
CID 63359236
5-amino-4-[(4-methylphenyl)methylamino]-1H-pyrimidin-6-one
CID 135575672
5-amino-4-[(4-hydroxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 137016701
5-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]-1H-pyrimidin-6-one
CID 136976407
5-amino-4-[(4-methoxyphenyl)methylamino]-1H-pyrimidin-6-one
CID 135568300
5-amino-4-(3-aminopropylamino)-1H-pyrimidin-6-one
CID 136973357
5-amino-4-(1,2-oxazol-5-ylmethylamino)-1H-pyrimidin-6-one
CID 136902041
5-amino-4-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136974356
5-amino-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136974722
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-5,6-diethyl-1,2,4-triazin-3-amine
CID 105362226
5-bromo-4-[(5-bromo-2-fluorophenyl)methylamino]-1H-pyrimidin-6-one
CID 136974694

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one (CID 136972869) is 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one is NCc1ccc(CNc2nc[nH]c(=O)c2N)c(F)c1.
What is the InChIKey of 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
The InChIKey is MRWKDTWBCXRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c13-9-3-7(4-14)1-2-8(9)5-16-11-10(15)12(19)18-6-17-11/h1-3,6H,4-5,14-15H2,(H2,16,17,18,19).
What are the key properties of 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one?
5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one has a molecular weight of 263.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-(aminomethyl)-2-fluorophenyl]methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).