2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine

C18H18N4O5 — CID 175764396

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1ccc(Cc2nc(N)c3cc([N+](=O)[O-])c(OC)cc3n2)cc1OC
InChIInChI=1S/C18H18N4O5/c1-25-14-5-4-10(6-16(14)27-3)7-17-20-12-9-15(26-2)13(22(23)24)8-11(12)18(19)21-17/h4-6,8-9H,7H2,1-3H3,(H2,19,20,21)
InChIKeyXUSVSNZYIMDWOT-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.74
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine

2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine (PubChem CID 175764396) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine
PubChem CID175764396
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine
SMILESCOc1ccc(Cc2nc(N)c3cc([N+](=O)[O-])c(OC)cc3n2)cc1OC
InChIInChI=1S/C18H18N4O5/c1-25-14-5-4-10(6-16(14)27-3)7-17-20-12-9-15(26-2)13(22(23)24)8-11(12)18(19)21-17/h4-6,8-9H,7H2,1-3H3,(H2,19,20,21)
InChIKeyXUSVSNZYIMDWOT-UHFFFAOYSA-N
XLogP2.74
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(4-methoxy-3-nitrophenyl)methyl]-6-methylpyrimidine chloride
CID 53351995
2-[(3,4-dimethoxyphenyl)methyl]-5-ethyl-6-methylpyrimidin-4-amine
CID 62192255
2-[(4-methoxyphenyl)methyl]-5-nitropyrimidin-4-amine
CID 150868351
6,7-dimethoxy-2-N-(4-nitrophenyl)quinazoline-2,4-diamine
CID 57328727
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
6-[(3,4-dimethoxyphenyl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 161274505
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethylpyrimidine
CID 60995827
(7-methoxy-6-nitroquinazolin-4-yl)methanamine
CID 66609386
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxyquinazolin-4-amine
CID 19063108
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine (CID 175764396) is 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine is COc1ccc(Cc2nc(N)c3cc([N+](=O)[O-])c(OC)cc3n2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine?
The InChIKey is XUSVSNZYIMDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-25-14-5-4-10(6-16(14)27-3)7-17-20-12-9-15(26-2)13(22(23)24)8-11(12)18(19)21-17/h4-6,8-9H,7H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine?
2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine has a molecular weight of 370.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-6-nitroquinazolin-4-amine is sourced from PubChem (CID 175764396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).