1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol

C20H23F2N5O — CID 155717505

IUPAC1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESC/N=C/C(=C(/C)N)c1nccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C20H23F2N5O/c1-13(23)15(12-24-2)19-25-8-5-18(26-19)27-9-6-20(28,7-10-27)14-3-4-16(21)17(22)11-14/h3-5,8,11-12,28H,6-7,9-10,23H2,1-2H3/b15-13+,24-12+
InChIKeyROWGSEYGYDJCLB-JULBJSEKSA-N
MW387.43 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol

1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (PubChem CID 155717505) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
PubChem CID155717505
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESC/N=C/C(=C(/C)N)c1nccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1
InChIInChI=1S/C20H23F2N5O/c1-13(23)15(12-24-2)19-25-8-5-18(26-19)27-9-6-20(28,7-10-27)14-3-4-16(21)17(22)11-14/h3-5,8,11-12,28H,6-7,9-10,23H2,1-2H3/b15-13+,24-12+
InChIKeyROWGSEYGYDJCLB-JULBJSEKSA-N
XLogP2.63
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (CID 155717505) is 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol is C/N=C/C(=C(/C)N)c1nccc(N2CCC(O)(c3ccc(F)c(F)c3)CC2)n1.
What is the InChIKey of 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The InChIKey is ROWGSEYGYDJCLB-JULBJSEKSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-13(23)15(12-24-2)19-25-8-5-18(26-19)27-9-6-20(28,7-10-27)14-3-4-16(21)17(22)11-14/h3-5,8,11-12,28H,6-7,9-10,23H2,1-2H3/b15-13+,24-12+.
What are the key properties of 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol has a molecular weight of 387.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-3-amino-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]-4-(3,4-difluorophenyl)piperidin-4-ol is sourced from PubChem (CID 155717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).