acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane

C31H46ClF3N6O — CID 155686752

IUPACacetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane
SMILESCC=O.CCC.CCCN(C)c1ncncc1C.CCCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC
InChIInChI=1S/C17H19ClF3N3.C9H15N3.C3H8.C2H4O/c1-3-6-13-11(4-2)16(24-17(18)23-13)22-9-10-7-5-8-12(14(10)19)15(20)21;1-4-5-12(3)9-8(2)6-10-7-11-9;1-3-2;1-2-3/h5,7-8,15H,3-4,6,9H2,1-2H3,(H,22,23,24);6-7H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3
InChIKeyJUKCPBXNIGSYHU-UHFFFAOYSA-N
MW611.20 g/mol
LogP8.59
Rot. Bonds10

About acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane

acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane (PubChem CID 155686752) has the molecular formula C31H46ClF3N6O and a molecular weight of 611.20 g/mol. Its IUPAC name is acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane.

Molecular Properties

Compound Nameacetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane
PubChem CID155686752
Molecular FormulaC31H46ClF3N6O
Molecular Weight611.20 g/mol
Exact Mass610.34
IUPAC Nameacetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane
SMILESCC=O.CCC.CCCN(C)c1ncncc1C.CCCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC
InChIInChI=1S/C17H19ClF3N3.C9H15N3.C3H8.C2H4O/c1-3-6-13-11(4-2)16(24-17(18)23-13)22-9-10-7-5-8-12(14(10)19)15(20)21;1-4-5-12(3)9-8(2)6-10-7-11-9;1-3-2;1-2-3/h5,7-8,15H,3-4,6,9H2,1-2H3,(H,22,23,24);6-7H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3
InChIKeyJUKCPBXNIGSYHU-UHFFFAOYSA-N
XLogP8.59
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.20
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane?
The IUPAC name of acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane (CID 155686752) is acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane.
What is the SMILES notation for acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane?
The canonical SMILES for acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane is CC=O.CCC.CCCN(C)c1ncncc1C.CCCc1nc(Cl)nc(NCc2cccc(C(F)F)c2F)c1CC.
What is the InChIKey of acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane?
The InChIKey is JUKCPBXNIGSYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF3N3.C9H15N3.C3H8.C2H4O/c1-3-6-13-11(4-2)16(24-17(18)23-13)22-9-10-7-5-8-12(14(10)19)15(20)21;1-4-5-12(3)9-8(2)6-10-7-11-9;1-3-2;1-2-3/h5,7-8,15H,3-4,6,9H2,1-2H3,(H,22,23,24);6-7H,4-5H2,1-3H3;3H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane?
acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane has a molecular weight of 611.20 g/mol, XLogP of 8.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-5-ethyl-6-propylpyrimidin-4-amine;N,5-dimethyl-N-propylpyrimidin-4-amine;propane is sourced from PubChem (CID 155686752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).