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

C27H27ClN4O3 — CID 24783445

IUPAC1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
SMILESCN1CCN(c2cc(Cl)cc3c2c(=O)n(Cc2ccc(O)cc2)c(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C27H27ClN4O3/c1-29-11-13-30(14-12-29)23-15-21(28)16-24-25(23)26(34)32(18-20-7-9-22(33)10-8-20)27(35)31(24)17-19-5-3-2-4-6-19/h2-10,15-16,33H,11-14,17-18H2,1H3
InChIKeyOWDNXRFGDWISCB-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.37
Rot. Bonds5

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

1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione (PubChem CID 24783445) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
PubChem CID24783445
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione
SMILESCN1CCN(c2cc(Cl)cc3c2c(=O)n(Cc2ccc(O)cc2)c(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C27H27ClN4O3/c1-29-11-13-30(14-12-29)23-15-21(28)16-24-25(23)26(34)32(18-20-7-9-22(33)10-8-20)27(35)31(24)17-19-5-3-2-4-6-19/h2-10,15-16,33H,11-14,17-18H2,1H3
InChIKeyOWDNXRFGDWISCB-UHFFFAOYSA-N
XLogP3.37
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.37
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-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The IUPAC name of 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione (CID 24783445) is 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione is CN1CCN(c2cc(Cl)cc3c2c(=O)n(Cc2ccc(O)cc2)c(=O)n3Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
The InChIKey is OWDNXRFGDWISCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-29-11-13-30(14-12-29)23-15-21(28)16-24-25(23)26(34)32(18-20-7-9-22(33)10-8-20)27(35)31(24)17-19-5-3-2-4-6-19/h2-10,15-16,33H,11-14,17-18H2,1H3.
What are the key properties of 1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione?
1-benzyl-7-chloro-3-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione has a molecular weight of 490.99 g/mol, XLogP of 3.37, 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-[(4-hydroxyphenyl)methyl]-5-(4-methylpiperazin-1-yl)quinazoline-2,4-dione is sourced from PubChem (CID 24783445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).