[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C17H16BrF2N7O2 — CID 90281400

IUPAC[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(NCCn2ccnn2)ncc1Br
InChIInChI=1S/C17H16BrF2N7O2/c18-13-9-22-16(21-1-3-27-4-2-23-26-27)25-15(13)14(24-17(28)29)7-10-5-11(19)8-12(20)6-10/h2,4-6,8-9,14,24H,1,3,7H2,(H,28,29)(H,21,22,25)
InChIKeyDFQCAANEKHAXSQ-UHFFFAOYSA-N
MW468.26 g/mol
LogP2.77
Rot. Bonds8

About [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 90281400) has the molecular formula C17H16BrF2N7O2 and a molecular weight of 468.26 g/mol. Its IUPAC name is [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID90281400
Molecular FormulaC17H16BrF2N7O2
Molecular Weight468.26 g/mol
Exact Mass467.05
IUPAC Name[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESO=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(NCCn2ccnn2)ncc1Br
InChIInChI=1S/C17H16BrF2N7O2/c18-13-9-22-16(21-1-3-27-4-2-23-26-27)25-15(13)14(24-17(28)29)7-10-5-11(19)8-12(20)6-10/h2,4-6,8-9,14,24H,1,3,7H2,(H,28,29)(H,21,22,25)
InChIKeyDFQCAANEKHAXSQ-UHFFFAOYSA-N
XLogP2.77
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 90281400) is [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is O=C(O)NC(Cc1cc(F)cc(F)c1)c1nc(NCCn2ccnn2)ncc1Br.
What is the InChIKey of [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is DFQCAANEKHAXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2N7O2/c18-13-9-22-16(21-1-3-27-4-2-23-26-27)25-15(13)14(24-17(28)29)7-10-5-11(19)8-12(20)6-10/h2,4-6,8-9,14,24H,1,3,7H2,(H,28,29)(H,21,22,25).
What are the key properties of [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 468.26 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90281400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).