2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile

C18H14N4O4 — CID 4309659

IUPAC2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC#N
InChIInChI=1S/C18H14N4O4/c1-25-16-10-12(6-7-15(16)26-9-8-19)11-20-22-17(23)13-4-2-3-5-14(13)21-18(22)24/h2-7,10-11H,9H2,1H3,(H,21,24)
InChIKeyNTSNUVUFBZPTFE-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.48
Rot. Bonds5

About 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 4309659) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
PubChem CID4309659
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC#N
InChIInChI=1S/C18H14N4O4/c1-25-16-10-12(6-7-15(16)26-9-8-19)11-20-22-17(23)13-4-2-3-5-14(13)21-18(22)24/h2-7,10-11H,9H2,1H3,(H,21,24)
InChIKeyNTSNUVUFBZPTFE-UHFFFAOYSA-N
XLogP1.48
TPSA109.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4285543
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4593191
2-[2,6-dichloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 3515353
methyl 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]acetate
CID 4224449
3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 4240089
3-[[4-[(4-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3654828
3-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126347567
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
3-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135607179
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126351723
3-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile (CID 4309659) is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC#N.
What is the InChIKey of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is NTSNUVUFBZPTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-25-16-10-12(6-7-15(16)26-9-8-19)11-20-22-17(23)13-4-2-3-5-14(13)21-18(22)24/h2-7,10-11H,9H2,1H3,(H,21,24).
What are the key properties of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 350.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 4309659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).