3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile

C18H14ClN5 — CID 175791342

IUPAC3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2N)c2ccc(Cl)cc2n1
InChIInChI=1S/C18H14ClN5/c1-11-7-12(3-2-6-20)8-15(21)17(11)24-18-14-5-4-13(19)9-16(14)22-10-23-18/h2-5,7-10H,21H2,1H3,(H,22,23,24)/i10D
InChIKeyPONAICQPMCKLRW-MMIHMFRQSA-N
MW336.80 g/mol
LogP4.45
Rot. Bonds3

About 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile

3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile (PubChem CID 175791342) has the molecular formula C18H14ClN5 and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile
PubChem CID175791342
Molecular FormulaC18H14ClN5
Molecular Weight336.80 g/mol
Exact Mass336.10
IUPAC Name3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile
SMILES[2H]c1nc(Nc2c(C)cc(C=CC#N)cc2N)c2ccc(Cl)cc2n1
InChIInChI=1S/C18H14ClN5/c1-11-7-12(3-2-6-20)8-15(21)17(11)24-18-14-5-4-13(19)9-16(14)22-10-23-18/h2-5,7-10H,21H2,1H3,(H,22,23,24)/i10D
InChIKeyPONAICQPMCKLRW-MMIHMFRQSA-N
XLogP4.45
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Chloroanilino)quinazoline
CID 128872
Senexin A
CID 56927063
6-Amino-4-(3-chloro-4-fluoroanilino)quinazoline
CID 10880751
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
N-(3,4-dimethylphenyl)-6-methylquinazolin-4-amine
CID 720610
6-methyl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 721010
2-N-(3-chloro-4-methylphenyl)quinazoline-2,4-diamine
CID 2227970
6-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 5328819
1-N-{2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}cyclohexane-1,4-diamine
CID 10115841
N4-(3-chlorophenyl)quinazoline-4,6-diamine
CID 11807783
3-[4-({2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl}amino)butyl]guanidine
CID 22667956
N-(3-chlorophenyl)-6-fluoroquinazolin-4-amine
CID 24991329

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile (CID 175791342) is 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile is [2H]c1nc(Nc2c(C)cc(C=CC#N)cc2N)c2ccc(Cl)cc2n1.
What is the InChIKey of 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile?
The InChIKey is PONAICQPMCKLRW-MMIHMFRQSA-N. The full InChI is InChI=1S/C18H14ClN5/c1-11-7-12(3-2-6-20)8-15(21)17(11)24-18-14-5-4-13(19)9-16(14)22-10-23-18/h2-5,7-10H,21H2,1H3,(H,22,23,24)/i10D.
What are the key properties of 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile?
3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile has a molecular weight of 336.80 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[(7-chloro-2-deuterioquinazolin-4-yl)amino]-5-methylphenyl]prop-2-enenitrile is sourced from PubChem (CID 175791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).