4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid

C18H17N3O4 — CID 67042839

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c(C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C18H17N3O4/c1-24-12-7-6-11(15(8-12)25-2)9-19-17-13-4-3-5-14(18(22)23)16(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyVHEKPONCTOPSAX-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.96
Rot. Bonds6

About 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid

4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid (PubChem CID 67042839) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
PubChem CID67042839
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(CNc2ncnc3c(C(=O)O)cccc23)c(OC)c1
InChIInChI=1S/C18H17N3O4/c1-24-12-7-6-11(15(8-12)25-2)9-19-17-13-4-3-5-14(18(22)23)16(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyVHEKPONCTOPSAX-UHFFFAOYSA-N
XLogP2.96
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
2-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-8-yl]ethyl formate
CID 174593383
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272159
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
4-(methylamino)quinazoline-8-carboxylic acid
CID 71208033
5-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 138596099
4-[[4-(trifluoromethyl)phenyl]methylamino]quinazoline-8-carboxylic acid
CID 123614057
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
CID 165113737
4-[[3-[[4-[3-(dimethylamino)propoxy]benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
CID 140638634
2-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553954

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid (CID 67042839) is 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid is COc1ccc(CNc2ncnc3c(C(=O)O)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid?
The InChIKey is VHEKPONCTOPSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-24-12-7-6-11(15(8-12)25-2)9-19-17-13-4-3-5-14(18(22)23)16(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid?
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid has a molecular weight of 339.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 67042839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).