2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline

C21H21N5O4 — CID 86579001

IUPAC2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
SMILESCOc1cc(-c2n[nH]c(COc3nc(C)nc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O4/c1-12-22-15-8-6-5-7-14(15)21(23-12)30-11-18-24-20(26-25-18)13-9-16(27-2)19(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,24,25,26)
InChIKeySPPIOBBKFGONQG-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.33
Rot. Bonds7

About 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline

2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline (PubChem CID 86579001) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline.

Molecular Properties

Compound Name2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
PubChem CID86579001
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline
SMILESCOc1cc(-c2n[nH]c(COc3nc(C)nc4ccccc34)n2)cc(OC)c1OC
InChIInChI=1S/C21H21N5O4/c1-12-22-15-8-6-5-7-14(15)21(23-12)30-11-18-24-20(26-25-18)13-9-16(27-2)19(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,24,25,26)
InChIKeySPPIOBBKFGONQG-UHFFFAOYSA-N
XLogP3.33
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-7-(2-methoxyethoxy)quinazolin-4-amine
CID 127047354
(6,7-Diethoxy-quinazolin-4-yl)-[3-(1H-[1,2,4]triazol-3-yl)-phenyl]-amine
CID 10215809
N-(4-octoxyphenyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 49865202
2-N-[2-(2,6-dimethoxyphenoxy)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine;hydrochloride
CID 13526651
2-N-[2-(2,6-dimethoxyphenoxy)ethyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine;hydrochloride
CID 13526653
5-[(3,5-dimethoxyphenyl)methyl]-3H-[1,2,4]triazolo[1,5-c]quinazolin-4-ium-2-amine
CID 75277377
N-(3,4,5-trimethoxybenzylidene)-2-(3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)acetohydrazide (12g)
CID 119081290
4-(3,5-Diisopropoxy-phenyl)-6,7-dimethoxy-2-methyl-quinazoline
CID 44329702
2-(3,6-dimethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 162668193
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-methoxy-7-(2-methoxyethoxy)quinazolin-4-amine
CID 127046274
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(2-methoxyethoxy)quinazolin-4-amine
CID 127047355
N-(3-morpholin-4-ylpropyl)-2-(3,4,5-trimethoxyphenyl)quinazolin-4-amine
CID 168285494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The IUPAC name of 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline (CID 86579001) is 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline.
What is the SMILES notation for 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The canonical SMILES for 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline is COc1cc(-c2n[nH]c(COc3nc(C)nc4ccccc34)n2)cc(OC)c1OC.
What is the InChIKey of 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
The InChIKey is SPPIOBBKFGONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12-22-15-8-6-5-7-14(15)21(23-12)30-11-18-24-20(26-25-18)13-9-16(27-2)19(29-4)17(10-13)28-3/h5-10H,11H2,1-4H3,(H,24,25,26).
What are the key properties of 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline?
2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline has a molecular weight of 407.43 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methoxy]quinazoline is sourced from PubChem (CID 86579001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).