N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

C20H23N7O3 — CID 122294606

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(=O)n(C)n3)n2)cc1
InChIInChI=1S/C20H23N7O3/c1-13-12-17(24-14-4-6-15(30-3)7-5-14)25-20(23-13)22-11-10-21-19(29)16-8-9-18(28)27(2)26-16/h4-9,12H,10-11H2,1-3H3,(H,21,29)(H2,22,23,24,25)
InChIKeyWZQICESHFISTHF-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.47
Rot. Bonds8

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 122294606) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID122294606
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(=O)n(C)n3)n2)cc1
InChIInChI=1S/C20H23N7O3/c1-13-12-17(24-14-4-6-15(30-3)7-5-14)25-20(23-13)22-11-10-21-19(29)16-8-9-18(28)27(2)26-16/h4-9,12H,10-11H2,1-3H3,(H,21,29)(H2,22,23,24,25)
InChIKeyWZQICESHFISTHF-UHFFFAOYSA-N
XLogP1.47
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122294613
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122294680
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 122294606) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3ccc(=O)n(C)n3)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is WZQICESHFISTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-13-12-17(24-14-4-6-15(30-3)7-5-14)25-20(23-13)22-11-10-21-19(29)16-8-9-18(28)27(2)26-16/h4-9,12H,10-11H2,1-3H3,(H,21,29)(H2,22,23,24,25).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 122294606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).