1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C21H28N6O2 — CID 109346100

IUPAC1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ncn2)cc1
InChIInChI=1S/C21H28N6O2/c1-4-25(5-2)18-8-6-17(7-9-18)24-20-14-19(22-15-23-20)21(29)27-12-10-26(11-13-27)16(3)28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)
InChIKeyPKUWVFMMZOZNFD-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.37
Rot. Bonds6

About 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109346100) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109346100
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1ccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ncn2)cc1
InChIInChI=1S/C21H28N6O2/c1-4-25(5-2)18-8-6-17(7-9-18)24-20-14-19(22-15-23-20)21(29)27-12-10-26(11-13-27)16(3)28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)
InChIKeyPKUWVFMMZOZNFD-UHFFFAOYSA-N
XLogP2.37
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.37
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

N-[4-[[6-(4-acetylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109346095
(4-ethylpiperazin-1-yl)-[6-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109345486
6-[4-(diethylamino)anilino]-N,N-dipropylpyrimidine-4-carboxamide
CID 109355395
N-tert-butyl-6-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109353919
ethyl 4-[6-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109352871
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
1-[4-[5-(diethylamino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109187248
methyl 4-[[6-(4-methylpiperazine-1-carbonyl)pyrimidin-4-yl]amino]benzoate
CID 109345200
6-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109354368
[6-(4-ethoxyanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109342436
4-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669959
[6-(4-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109353234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109346100) is 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CCN(CC)c1ccc(Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ncn2)cc1.
What is the InChIKey of 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is PKUWVFMMZOZNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-25(5-2)18-8-6-17(7-9-18)24-20-14-19(22-15-23-20)21(29)27-12-10-26(11-13-27)16(3)28/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-(diethylamino)anilino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109346100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).