N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C12H14ClF2N3O — CID 111498160

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1=NCCCN1
InChIInChI=1S/C12H14ClF2N3O/c13-9-2-3-10(19-11(14)15)8(6-9)7-18-12-16-4-1-5-17-12/h2-3,6,11H,1,4-5,7H2,(H2,16,17,18)
InChIKeyFVARCLKLSFGJLG-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.38
Rot. Bonds4

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 111498160) has the molecular formula C12H14ClF2N3O and a molecular weight of 289.71 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID111498160
Molecular FormulaC12H14ClF2N3O
Molecular Weight289.71 g/mol
Exact Mass289.08
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFC(F)Oc1ccc(Cl)cc1CNC1=NCCCN1
InChIInChI=1S/C12H14ClF2N3O/c13-9-2-3-10(19-11(14)15)8(6-9)7-18-12-16-4-1-5-17-12/h2-3,6,11H,1,4-5,7H2,(H2,16,17,18)
InChIKeyFVARCLKLSFGJLG-UHFFFAOYSA-N
XLogP2.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 111498160) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is FC(F)Oc1ccc(Cl)cc1CNC1=NCCCN1.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is FVARCLKLSFGJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2N3O/c13-9-2-3-10(19-11(14)15)8(6-9)7-18-12-16-4-1-5-17-12/h2-3,6,11H,1,4-5,7H2,(H2,16,17,18).
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 289.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 111498160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).