1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea

C23H23N7O3 — CID 58587778

IUPAC1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3occ(C)c3C)cc2C)n1
InChIInChI=1S/C23H23N7O3/c1-13-10-16(28-23(31)30-20-15(3)14(2)11-32-20)7-8-18(13)33-21-17(6-5-9-25-21)19-26-12-27-22(24-4)29-19/h5-12H,1-4H3,(H2,28,30,31)(H,24,26,27,29)
InChIKeyPWNCACDBGKTRAJ-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.93
Rot. Bonds6

About 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea

1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58587778) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea
PubChem CID58587778
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea
SMILESCNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3occ(C)c3C)cc2C)n1
InChIInChI=1S/C23H23N7O3/c1-13-10-16(28-23(31)30-20-15(3)14(2)11-32-20)7-8-18(13)33-21-17(6-5-9-25-21)19-26-12-27-22(24-4)29-19/h5-12H,1-4H3,(H2,28,30,31)(H,24,26,27,29)
InChIKeyPWNCACDBGKTRAJ-UHFFFAOYSA-N
XLogP4.93
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea?
The IUPAC name of 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58587778) is 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea?
The canonical SMILES for 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1ncnc(-c2cccnc2Oc2ccc(NC(=O)Nc3occ(C)c3C)cc2C)n1.
What is the InChIKey of 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea?
The InChIKey is PWNCACDBGKTRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-13-10-16(28-23(31)30-20-15(3)14(2)11-32-20)7-8-18(13)33-21-17(6-5-9-25-21)19-26-12-27-22(24-4)29-19/h5-12H,1-4H3,(H2,28,30,31)(H,24,26,27,29).
What are the key properties of 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea?
1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 445.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylfuran-2-yl)-3-[3-methyl-4-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58587778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).