3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol

C20H24N4O3 — CID 168973515

IUPAC3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)nc2C)c(OCOCC)c1
InChIInChI=1S/C20H24N4O3/c1-5-14-7-8-16(17(9-14)27-12-26-6-2)18-13(3)21-19(24-23-18)22-15-10-20(4,25)11-15/h1,7-9,15,25H,6,10-12H2,2-4H3,(H,21,22,24)
InChIKeyFRSUFNPKAMUYAP-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.53
Rot. Bonds7

About 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol

3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol (PubChem CID 168973515) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol
PubChem CID168973515
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)nc2C)c(OCOCC)c1
InChIInChI=1S/C20H24N4O3/c1-5-14-7-8-16(17(9-14)27-12-26-6-2)18-13(3)21-19(24-23-18)22-15-10-20(4,25)11-15/h1,7-9,15,25H,6,10-12H2,2-4H3,(H,21,22,24)
InChIKeyFRSUFNPKAMUYAP-UHFFFAOYSA-N
XLogP2.53
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
CID 170027429
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methyl-1,2,4-triazin-3-amine
CID 170023880
5-cyclopropyl-6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-(trideuteriomethyl)piperidin-3-yl]-1,2,4-triazin-3-amine
CID 171545191
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanol
CID 168973382
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
2-[(3R)-3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435225
2-[3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetic acid
CID 175435226
4-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-methylthieno[2,3-d]pyridazin-7-amine
CID 170025915
6-[2-(ethoxymethoxy)-4-ethynylphenyl]-N,N-dimethyl-1,2,4-triazin-5-amine
CID 175923302
5-ethynyl-2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,6,7,8-tetrahydrophthalazin-1-yl]phenol
CID 175435248
5-[2-(ethoxymethoxy)-4-ethynylphenyl]-N-[(3R)-1-methylpiperidin-3-yl]pyrido[2,3-d]pyridazin-8-amine
CID 176742603
1-(4-ethynyl-2-hydroxyphenyl)-4-[(3-hydroxy-3-methylcyclobutyl)amino]phthalazine-6-carbonitrile
CID 176742590

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol (CID 168973515) is 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol is C#Cc1ccc(-c2nnc(NC3CC(C)(O)C3)nc2C)c(OCOCC)c1.
What is the InChIKey of 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol?
The InChIKey is FRSUFNPKAMUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-5-14-7-8-16(17(9-14)27-12-26-6-2)18-13(3)21-19(24-23-18)22-15-10-20(4,25)11-15/h1,7-9,15,25H,6,10-12H2,2-4H3,(H,21,22,24).
What are the key properties of 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol?
3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol has a molecular weight of 368.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(ethoxymethoxy)-4-ethynylphenyl]-5-methyl-1,2,4-triazin-3-yl]amino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 168973515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).