[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone

C21H24N6O — CID 122346166

IUPAC[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1
InChIInChI=1S/C21H24N6O/c1-3-22-18-14-15(2)24-21(25-18)27-12-10-26(11-13-27)20(28)19-17-7-5-4-6-16(17)8-9-23-19/h4-9,14H,3,10-13H2,1-2H3,(H,22,24,25)
InChIKeyMRQMTESFXMIEHQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.73
Rot. Bonds4

About [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone

[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 122346166) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID122346166
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
SMILESCCNc1cc(C)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1
InChIInChI=1S/C21H24N6O/c1-3-22-18-14-15(2)24-21(25-18)27-12-10-26(11-13-27)20(28)19-17-7-5-4-6-16(17)8-9-23-19/h4-9,14H,3,10-13H2,1-2H3,(H,22,24,25)
InChIKeyMRQMTESFXMIEHQ-UHFFFAOYSA-N
XLogP2.73
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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Related Compounds

isoquinolin-1-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333323
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]chromen-4-one
CID 122346128
1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
2-(1,2-benzoxazol-3-yl)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 56699603
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-1-carboxamide
CID 122293394
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122346184
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031744
(5-bromo-3-pyridinyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346104
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229

Frequently Asked Questions

What is the IUPAC name of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone (CID 122346166) is [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone is CCNc1cc(C)nc(N2CCN(C(=O)c3nccc4ccccc34)CC2)n1.
What is the InChIKey of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is MRQMTESFXMIEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-22-18-14-15(2)24-21(25-18)27-12-10-26(11-13-27)20(28)19-17-7-5-4-6-16(17)8-9-23-19/h4-9,14H,3,10-13H2,1-2H3,(H,22,24,25).
What are the key properties of [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone?
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 376.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 122346166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).