N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine

C19H23ClFN3O2 — CID 139013586

IUPACN-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine
SMILESCC(C)c1ncc(CN(C)Cc2c(F)ccc(C3OCCO3)c2Cl)cn1
InChIInChI=1S/C19H23ClFN3O2/c1-12(2)18-22-8-13(9-23-18)10-24(3)11-15-16(21)5-4-14(17(15)20)19-25-6-7-26-19/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3
InChIKeyOOGVUXSAOUPBRS-UHFFFAOYSA-N
MW379.86 g/mol
LogP4.07
Rot. Bonds6

About N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine

N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine (PubChem CID 139013586) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine.

Molecular Properties

Compound NameN-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine
PubChem CID139013586
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC NameN-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine
SMILESCC(C)c1ncc(CN(C)Cc2c(F)ccc(C3OCCO3)c2Cl)cn1
InChIInChI=1S/C19H23ClFN3O2/c1-12(2)18-22-8-13(9-23-18)10-24(3)11-15-16(21)5-4-14(17(15)20)19-25-6-7-26-19/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3
InChIKeyOOGVUXSAOUPBRS-UHFFFAOYSA-N
XLogP4.07
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine?
The IUPAC name of N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine (CID 139013586) is N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine.
What is the SMILES notation for N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine?
The canonical SMILES for N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine is CC(C)c1ncc(CN(C)Cc2c(F)ccc(C3OCCO3)c2Cl)cn1.
What is the InChIKey of N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine?
The InChIKey is OOGVUXSAOUPBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2/c1-12(2)18-22-8-13(9-23-18)10-24(3)11-15-16(21)5-4-14(17(15)20)19-25-6-7-26-19/h4-5,8-9,12,19H,6-7,10-11H2,1-3H3.
What are the key properties of N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine?
N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine has a molecular weight of 379.86 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-3-(1,3-dioxolan-2-yl)-6-fluorophenyl]methyl]-N-methyl-1-(2-propan-2-ylpyrimidin-5-yl)methanamine is sourced from PubChem (CID 139013586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).