1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C21H30N6O — CID 112914934

IUPAC1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(N3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C21H30N6O/c1-5-25(6-2)19-9-7-18(8-10-19)23-21-22-16(3)15-20(24-21)27-13-11-26(12-14-27)17(4)28/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,23,24)
InChIKeyPRFVNXZLDWPXJE-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.04
Rot. Bonds6

About 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112914934) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112914934
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2nc(C)cc(N3CCN(C(C)=O)CC3)n2)cc1
InChIInChI=1S/C21H30N6O/c1-5-25(6-2)19-9-7-18(8-10-19)23-21-22-16(3)15-20(24-21)27-13-11-26(12-14-27)17(4)28/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,23,24)
InChIKeyPRFVNXZLDWPXJE-UHFFFAOYSA-N
XLogP3.04
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321867
ethyl 4-[6-methyl-2-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112923302
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
4-(dimethylamino)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 122287578
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
ethyl 4-[[4-(4-formylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112914618
1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914949
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112914934) is 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CCN(CC)c1ccc(Nc2nc(C)cc(N3CCN(C(C)=O)CC3)n2)cc1.
What is the InChIKey of 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PRFVNXZLDWPXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-5-25(6-2)19-9-7-18(8-10-19)23-21-22-16(3)15-20(24-21)27-13-11-26(12-14-27)17(4)28/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,23,24).
What are the key properties of 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 382.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).