N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide

C20H23N7O2 — CID 122294736

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cnc(C)cn3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-13-10-18(26-15-4-6-16(29-3)7-5-15)27-20(25-13)22-9-8-21-19(28)17-12-23-14(2)11-24-17/h4-7,10-12H,8-9H2,1-3H3,(H,21,28)(H2,22,25,26,27)
InChIKeyISNITFGKGWRWRQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.48
Rot. Bonds8

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide (PubChem CID 122294736) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
PubChem CID122294736
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cnc(C)cn3)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-13-10-18(26-15-4-6-16(29-3)7-5-15)27-20(25-13)22-9-8-21-19(28)17-12-23-14(2)11-24-17/h4-7,10-12H,8-9H2,1-3H3,(H,21,28)(H2,22,25,26,27)
InChIKeyISNITFGKGWRWRQ-UHFFFAOYSA-N
XLogP2.48
TPSA113.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]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]propanamide
CID 121075051
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122294606
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
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide (CID 122294736) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cnc(C)cn3)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is ISNITFGKGWRWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-13-10-18(26-15-4-6-16(29-3)7-5-15)27-20(25-13)22-9-8-21-19(28)17-12-23-14(2)11-24-17/h4-7,10-12H,8-9H2,1-3H3,(H,21,28)(H2,22,25,26,27).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 122294736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).