N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C12H16FN3O — CID 110914500

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(CNC2=NCCCN2)cc1F
InChIInChI=1S/C12H16FN3O/c1-17-11-4-3-9(7-10(11)13)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16)
InChIKeyAUQCGQSIZHZDQM-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.27
Rot. Bonds3

About N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110914500) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110914500
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(CNC2=NCCCN2)cc1F
InChIInChI=1S/C12H16FN3O/c1-17-11-4-3-9(7-10(11)13)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16)
InChIKeyAUQCGQSIZHZDQM-UHFFFAOYSA-N
XLogP1.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methoxy-5-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]benzoate;hydroiodide
CID 110930085
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110918435
N-[[4-(diethylamino)-3-fluorophenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111110782
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111414845
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
1-[(3,4-dimethoxyphenyl)methyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)hydrazine
CID 3044563
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918426
N-[[4-(dimethylamino)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 75480286
N-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112774
N-[[2-methoxy-6-(trifluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120967403

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110914500) is N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1ccc(CNC2=NCCCN2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is AUQCGQSIZHZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-17-11-4-3-9(7-10(11)13)8-16-12-14-5-2-6-15-12/h3-4,7H,2,5-6,8H2,1H3,(H2,14,15,16).
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 237.28 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).