[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate

C20H17N7O3 — CID 46574761

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C20H17N7O3/c1-11-6-2-5-9-14(11)22-20-24-15(23-19(21)25-20)10-30-18(29)16-12-7-3-4-8-13(12)17(28)27-26-16/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyHJAQTMSIDULAFG-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.10
Rot. Bonds5

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 46574761) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID46574761
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)c2n[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C20H17N7O3/c1-11-6-2-5-9-14(11)22-20-24-15(23-19(21)25-20)10-30-18(29)16-12-7-3-4-8-13(12)17(28)27-26-16/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25)
InChIKeyHJAQTMSIDULAFG-UHFFFAOYSA-N
XLogP2.10
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-aminopyrazine-2-carboxylate
CID 7274834
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2605317
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-naphthalen-1-ylacetate
CID 7889562
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681534
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 46641437
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-fluorobenzoate
CID 2523878
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl (E)-but-2-enoate
CID 7663688
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-chloro-6-fluorobenzoate
CID 2501059
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 18226008
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 27790200
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374894
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-ethoxypyridine-3-carboxylate
CID 2497842

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate (CID 46574761) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate is Cc1ccccc1Nc1nc(N)nc(COC(=O)c2n[nH]c(=O)c3ccccc23)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is HJAQTMSIDULAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-11-6-2-5-9-14(11)22-20-24-15(23-19(21)25-20)10-30-18(29)16-12-7-3-4-8-13(12)17(28)27-26-16/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 46574761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).