5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide

C18H24BrN5O2 — CID 158373872

IUPAC5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide
SMILESCc1nc(NC2CCC(c3cc(Br)oc3C(N)=O)CC2)cc(N(C)C)n1
InChIInChI=1S/C18H24BrN5O2/c1-10-21-15(9-16(22-10)24(2)3)23-12-6-4-11(5-7-12)13-8-14(19)26-17(13)18(20)25/h8-9,11-12H,4-7H2,1-3H3,(H2,20,25)(H,21,22,23)
InChIKeyGUYNBHHCGRINMB-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.44
Rot. Bonds5

About 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide

5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide (PubChem CID 158373872) has the molecular formula C18H24BrN5O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide
PubChem CID158373872
Molecular FormulaC18H24BrN5O2
Molecular Weight422.33 g/mol
Exact Mass421.11
IUPAC Name5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide
SMILESCc1nc(NC2CCC(c3cc(Br)oc3C(N)=O)CC2)cc(N(C)C)n1
InChIInChI=1S/C18H24BrN5O2/c1-10-21-15(9-16(22-10)24(2)3)23-12-6-4-11(5-7-12)13-8-14(19)26-17(13)18(20)25/h8-9,11-12H,4-7H2,1-3H3,(H2,20,25)(H,21,22,23)
InChIKeyGUYNBHHCGRINMB-UHFFFAOYSA-N
XLogP3.44
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide (CID 158373872) is 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide is Cc1nc(NC2CCC(c3cc(Br)oc3C(N)=O)CC2)cc(N(C)C)n1.
What is the InChIKey of 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide?
The InChIKey is GUYNBHHCGRINMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O2/c1-10-21-15(9-16(22-10)24(2)3)23-12-6-4-11(5-7-12)13-8-14(19)26-17(13)18(20)25/h8-9,11-12H,4-7H2,1-3H3,(H2,20,25)(H,21,22,23).
What are the key properties of 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide?
5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide has a molecular weight of 422.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 158373872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).