4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide

C25H30ClN5O4 — CID 3244263

IUPAC4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O4/c1-35-20-7-5-19(6-8-20)30-15-13-29(14-16-30)12-10-27-23(32)3-2-11-31-24(33)21-9-4-18(26)17-22(21)28-25(31)34/h4-9,17H,2-3,10-16H2,1H3,(H,27,32)(H,28,34)
InChIKeyFEAIFNQVACPHPD-UHFFFAOYSA-N
MW500.00 g/mol
LogP2.07
Rot. Bonds9

About 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide

4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide (PubChem CID 3244263) has the molecular formula C25H30ClN5O4 and a molecular weight of 500.00 g/mol. Its IUPAC name is 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide.

Molecular Properties

Compound Name4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide
PubChem CID3244263
Molecular FormulaC25H30ClN5O4
Molecular Weight500.00 g/mol
Exact Mass499.20
IUPAC Name4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O4/c1-35-20-7-5-19(6-8-20)30-15-13-29(14-16-30)12-10-27-23(32)3-2-11-31-24(33)21-9-4-18(26)17-22(21)28-25(31)34/h4-9,17H,2-3,10-16H2,1H3,(H,27,32)(H,28,34)
InChIKeyFEAIFNQVACPHPD-UHFFFAOYSA-N
XLogP2.07
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-2,4(1H,3H)-quinazolinedione
CID 122065
2,2-diethyl-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 703596
3-(4-methoxyphenyl)-2,2-dimethyl-1H-quinazolin-4-one
CID 919612
3'-(4-methoxyphenyl)-1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one
CID 1916592
3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3319293
3-[(4-methoxyphenyl)methyl]-7-(4-phenylpiperazine-1-carbonyl)-1H-quinazoline-2,4-dione
CID 15988128
N-(3-chloro-4-methoxyphenyl)-3-(2-methoxyethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 15995157
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-piperidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3239035
N-(3-(2-ethylpiperidin-1-yl)propyl)-3-(4-methoxybenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 9551462
1-[2-(sec-butylamino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-(4-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16193659
3-({4-[4-(2-Methoxyphenyl)piperazine-1-carbonyl]cyclohexyl}methyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 22588198
3-(4-methoxybenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25191018

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide?
The IUPAC name of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide (CID 3244263) is 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide.
What is the SMILES notation for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide?
The canonical SMILES for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide is COc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1.
What is the InChIKey of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide?
The InChIKey is FEAIFNQVACPHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4/c1-35-20-7-5-19(6-8-20)30-15-13-29(14-16-30)12-10-27-23(32)3-2-11-31-24(33)21-9-4-18(26)17-22(21)28-25(31)34/h4-9,17H,2-3,10-16H2,1H3,(H,27,32)(H,28,34).
What are the key properties of 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide?
4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide has a molecular weight of 500.00 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]butanamide is sourced from PubChem (CID 3244263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).