1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione

C26H27ClN4O3 — CID 68963452

IUPAC1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3c(C4CNCCN4C)cc(Cl)cc3n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C26H27ClN4O3/c1-17-8-9-20(34-17)16-31-25(32)24-21(23-14-28-10-11-29(23)2)12-19(27)13-22(24)30(26(31)33)15-18-6-4-3-5-7-18/h3-9,12-13,23,28H,10-11,14-16H2,1-2H3
InChIKeyVKEWQHFNSOLJPN-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.39
Rot. Bonds5

About 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione

1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione (PubChem CID 68963452) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione
PubChem CID68963452
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)c3c(C4CNCCN4C)cc(Cl)cc3n(Cc3ccccc3)c2=O)o1
InChIInChI=1S/C26H27ClN4O3/c1-17-8-9-20(34-17)16-31-25(32)24-21(23-14-28-10-11-29(23)2)12-19(27)13-22(24)30(26(31)33)15-18-6-4-3-5-7-18/h3-9,12-13,23,28H,10-11,14-16H2,1-2H3
InChIKeyVKEWQHFNSOLJPN-UHFFFAOYSA-N
XLogP3.39
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione?
The IUPAC name of 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione (CID 68963452) is 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione is Cc1ccc(Cn2c(=O)c3c(C4CNCCN4C)cc(Cl)cc3n(Cc3ccccc3)c2=O)o1.
What is the InChIKey of 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione?
The InChIKey is VKEWQHFNSOLJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-17-8-9-20(34-17)16-31-25(32)24-21(23-14-28-10-11-29(23)2)12-19(27)13-22(24)30(26(31)33)15-18-6-4-3-5-7-18/h3-9,12-13,23,28H,10-11,14-16H2,1-2H3.
What are the key properties of 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione?
1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione has a molecular weight of 478.98 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-chloro-3-[(5-methylfuran-2-yl)methyl]-5-(1-methylpiperazin-2-yl)quinazoline-2,4-dione is sourced from PubChem (CID 68963452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).