5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile

C21H20ClN5O2 — CID 151349652

IUPAC5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile
SMILESCOc1ccc(Cc2nc(N3CCOCC3)nc3ccc(C#N)c(N)c23)cc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-28-18-5-2-13(10-15(18)22)11-17-19-16(4-3-14(12-23)20(19)24)25-21(26-17)27-6-8-29-9-7-27/h2-5,10H,6-9,11,24H2,1H3
InChIKeyOMFDVMHMJSHERF-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.17
Rot. Bonds4

About 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile

5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile (PubChem CID 151349652) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile.

Molecular Properties

Compound Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile
PubChem CID151349652
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile
SMILESCOc1ccc(Cc2nc(N3CCOCC3)nc3ccc(C#N)c(N)c23)cc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-28-18-5-2-13(10-15(18)22)11-17-19-16(4-3-14(12-23)20(19)24)25-21(26-17)27-6-8-29-9-7-27/h2-5,10H,6-9,11,24H2,1H3
InChIKeyOMFDVMHMJSHERF-UHFFFAOYSA-N
XLogP3.17
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[4-(hydroxymethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 142632947
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-1-[methyl(pyridin-2-ylmethyl)amino]phthalazine-6-carbonitrile;dihydrochloride
CID 162326290
2-amino-8-methoxy-5-morpholin-4-ylquinoline-3-carbonitrile
CID 86049209
4-[3-[(3-chloro-4-methoxyphenyl)methyl]-6-fluoroquinolin-4-yl]morpholine
CID 143492315
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
CID 152694766
ethyl (Z)-3-[5-amino-6-chloro-4-[(3-chloro-4-methoxyphenyl)methyl]quinazolin-2-yl]-2-methylprop-2-enoate
CID 152536366
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
CID 21184022
4-[3-(3-chloro-4-methoxyphenyl)-2-methylbenzimidazol-5-yl]morpholine;ethane
CID 171806383
4-(4-amino-6-morpholin-4-yl-3-pyridinyl)-2-methoxybenzonitrile
CID 66632477
3-[(4-methoxyphenyl)methoxy]-5-morpholin-4-ylbenzene-1,2-diamine
CID 139342854
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile?
The IUPAC name of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile (CID 151349652) is 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile.
What is the SMILES notation for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile?
The canonical SMILES for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile is COc1ccc(Cc2nc(N3CCOCC3)nc3ccc(C#N)c(N)c23)cc1Cl.
What is the InChIKey of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile?
The InChIKey is OMFDVMHMJSHERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-28-18-5-2-13(10-15(18)22)11-17-19-16(4-3-14(12-23)20(19)24)25-21(26-17)27-6-8-29-9-7-27/h2-5,10H,6-9,11,24H2,1H3.
What are the key properties of 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile?
5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile has a molecular weight of 409.88 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-2-morpholin-4-ylquinazoline-6-carbonitrile is sourced from PubChem (CID 151349652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).