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

C18H18BrN5O2 — CID 27478381

IUPAC5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C18H18BrN5O2/c1-11-10-16(24(2)3)23-18(20-11)22-13-6-4-12(5-7-13)21-17(25)14-8-9-15(19)26-14/h4-10H,1-3H3,(H,21,25)(H,20,22,23)
InChIKeyDGLVNLSEXKODLN-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.20
Rot. Bonds5

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

5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide (PubChem CID 27478381) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide
PubChem CID27478381
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide
SMILESCc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1
InChIInChI=1S/C18H18BrN5O2/c1-11-10-16(24(2)3)23-18(20-11)22-13-6-4-12(5-7-13)21-17(25)14-8-9-15(19)26-14/h4-10H,1-3H3,(H,21,25)(H,20,22,23)
InChIKeyDGLVNLSEXKODLN-UHFFFAOYSA-N
XLogP4.20
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide (CID 27478381) is 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide is Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)n1.
What is the InChIKey of 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide?
The InChIKey is DGLVNLSEXKODLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-11-10-16(24(2)3)23-18(20-11)22-13-6-4-12(5-7-13)21-17(25)14-8-9-15(19)26-14/h4-10H,1-3H3,(H,21,25)(H,20,22,23).
What are the key properties of 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 27478381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).