N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C32H37N5O3 — CID 44580531

IUPACN-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)ccc2c1=O
InChIInChI=1S/C32H37N5O3/c1-4-5-14-37-31(39)27-13-11-25(19-29(27)34-32(37)40)28-20-26(12-6-22(28)2)33-30(38)24-9-7-23(8-10-24)21-36-17-15-35(3)16-18-36/h6-13,19-20H,4-5,14-18,21H2,1-3H3,(H,33,38)(H,34,40)
InChIKeySNCYZGYEGOTFEM-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.47
Rot. Bonds8

About N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 44580531) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID44580531
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC NameN-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)ccc2c1=O
InChIInChI=1S/C32H37N5O3/c1-4-5-14-37-31(39)27-13-11-25(19-29(27)34-32(37)40)28-20-26(12-6-22(28)2)33-30(38)24-9-7-23(8-10-24)21-36-17-15-35(3)16-18-36/h6-13,19-20H,4-5,14-18,21H2,1-3H3,(H,33,38)(H,34,40)
InChIKeySNCYZGYEGOTFEM-UHFFFAOYSA-N
XLogP4.47
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 44580531) is N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CCCCn1c(=O)[nH]c2cc(-c3cc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)ccc2c1=O.
What is the InChIKey of N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is SNCYZGYEGOTFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-4-5-14-37-31(39)27-13-11-25(19-29(27)34-32(37)40)28-20-26(12-6-22(28)2)33-30(38)24-9-7-23(8-10-24)21-36-17-15-35(3)16-18-36/h6-13,19-20H,4-5,14-18,21H2,1-3H3,(H,33,38)(H,34,40).
What are the key properties of N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 539.68 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-butyl-2,4-dioxo-1H-quinazolin-7-yl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 44580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).