N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine

C15H19F2N3 — CID 141432536

IUPACN-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@H](C)c2c(F)cccc2F)NC1
InChIInChI=1S/C15H19F2N3/c1-10(2)20-8-7-14(18-9-20)19-11(3)15-12(16)5-4-6-13(15)17/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyYWFHKXBMCQGVBV-LLVKDONJSA-N
MW279.33 g/mol
LogP3.21
Rot. Bonds3

About N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine

N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (PubChem CID 141432536) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.

Molecular Properties

Compound NameN-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
PubChem CID141432536
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC NameN-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine
SMILESCC(C)N1C=C/C(=N\[C@H](C)c2c(F)cccc2F)NC1
InChIInChI=1S/C15H19F2N3/c1-10(2)20-8-7-14(18-9-20)19-11(3)15-12(16)5-4-6-13(15)17/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyYWFHKXBMCQGVBV-LLVKDONJSA-N
XLogP3.21
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The IUPAC name of N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine (CID 141432536) is N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine.
What is the SMILES notation for N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The canonical SMILES for N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is CC(C)N1C=C/C(=N\[C@H](C)c2c(F)cccc2F)NC1.
What is the InChIKey of N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
The InChIKey is YWFHKXBMCQGVBV-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-10(2)20-8-7-14(18-9-20)19-11(3)15-12(16)5-4-6-13(15)17/h4-8,10-11H,9H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine?
N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine has a molecular weight of 279.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,6-difluorophenyl)ethyl]-3-propan-2-yl-1,2-dihydropyrimidin-6-imine is sourced from PubChem (CID 141432536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).