N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide

C19H17Cl2N3O3 — CID 55811241

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)cc3Cl)ccc2c1=O
InChIInChI=1S/C19H17Cl2N3O3/c1-3-24-18(26)14-6-4-11(8-16(14)23-19(24)27)17(25)22-10(2)13-7-5-12(20)9-15(13)21/h4-10H,3H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyOYIABNDKEVFJJB-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.51
Rot. Bonds4

About N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide

N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide (PubChem CID 55811241) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
PubChem CID55811241
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide
SMILESCCn1c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)cc3Cl)ccc2c1=O
InChIInChI=1S/C19H17Cl2N3O3/c1-3-24-18(26)14-6-4-11(8-16(14)23-19(24)27)17(25)22-10(2)13-7-5-12(20)9-15(13)21/h4-10H,3H2,1-2H3,(H,22,25)(H,23,27)
InChIKeyOYIABNDKEVFJJB-UHFFFAOYSA-N
XLogP3.51
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
2-(3-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 3117363
Cloperidone
CID 10675
Mls002702065
CID 300570
3-(4-chlorobenzyl)-N-(3-(4-methylpiperidin-1-yl)propyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 6616154
Cloperidone Hydrochloride
CID 10674
1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-quinazolin-4-one (2af)
CID 126962549
3-(4-chlorobenzyl)-N-(3-(2-ethylpiperidin-1-yl)propyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16066792
3-(4-chlorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196743
3-(4-chlorobenzyl)-N-(3-(2-methylpiperidin-1-yl)propyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196850
3-(4-chlorobenzyl)-2,4-dioxo-N-(3-(piperidin-1-yl)propyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196851
3-(4-chlorobenzyl)-N-(2-(2-ethylpiperidin-1-yl)ethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 44422187

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide (CID 55811241) is N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide is CCn1c(=O)[nH]c2cc(C(=O)NC(C)c3ccc(Cl)cc3Cl)ccc2c1=O.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
The InChIKey is OYIABNDKEVFJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-3-24-18(26)14-6-4-11(8-16(14)23-19(24)27)17(25)22-10(2)13-7-5-12(20)9-15(13)21/h4-10H,3H2,1-2H3,(H,22,25)(H,23,27).
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide?
N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55811241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).