3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione

C18H16ClN5O2 — CID 58985925

IUPAC3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILES[H]/N=c1\n(C)c2c(Cl)cccc2n1CCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16ClN5O2/c1-22-15-12(19)6-4-8-14(15)23(17(22)20)9-10-24-16(25)11-5-2-3-7-13(11)21-18(24)26/h2-8,20H,9-10H2,1H3,(H,21,26)/b20-17+
InChIKeyNOYROTOPXCOYCG-LVZFUZTISA-N
MW369.81 g/mol
LogP1.82
Rot. Bonds3

About 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione

3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione (PubChem CID 58985925) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione
PubChem CID58985925
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione
SMILES[H]/N=c1\n(C)c2c(Cl)cccc2n1CCn1c(=O)[nH]c2ccccc2c1=O
InChIInChI=1S/C18H16ClN5O2/c1-22-15-12(19)6-4-8-14(15)23(17(22)20)9-10-24-16(25)11-5-2-3-7-13(11)21-18(24)26/h2-8,20H,9-10H2,1H3,(H,21,26)/b20-17+
InChIKeyNOYROTOPXCOYCG-LVZFUZTISA-N
XLogP1.82
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione (CID 58985925) is 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione is [H]/N=c1\n(C)c2c(Cl)cccc2n1CCn1c(=O)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
The InChIKey is NOYROTOPXCOYCG-LVZFUZTISA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-22-15-12(19)6-4-8-14(15)23(17(22)20)9-10-24-16(25)11-5-2-3-7-13(11)21-18(24)26/h2-8,20H,9-10H2,1H3,(H,21,26)/b20-17+.
What are the key properties of 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione?
3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione has a molecular weight of 369.81 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-imino-3-methylbenzimidazol-1-yl)ethyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58985925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).