4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one

C22H27Cl3N6O2 — CID 169253475

IUPAC4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one
SMILESCC(Nc1nc(N2CCN(C=O)CC2C)ncc1Cl)c1ccc(Cl)cc1Cl.O=C1CCCN1
InChIInChI=1S/C18H20Cl3N5O.C4H7NO/c1-11-9-25(10-27)5-6-26(11)18-22-8-16(21)17(24-18)23-12(2)14-4-3-13(19)7-15(14)20;6-4-2-1-3-5-4/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,23,24);1-3H2,(H,5,6)
InChIKeyNWFHCQMRCBTYBW-UHFFFAOYSA-N
MW513.86 g/mol
LogP4.17
Rot. Bonds5

About 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one

4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one (PubChem CID 169253475) has the molecular formula C22H27Cl3N6O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one.

Molecular Properties

Compound Name4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one
PubChem CID169253475
Molecular FormulaC22H27Cl3N6O2
Molecular Weight513.86 g/mol
Exact Mass512.13
IUPAC Name4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one
SMILESCC(Nc1nc(N2CCN(C=O)CC2C)ncc1Cl)c1ccc(Cl)cc1Cl.O=C1CCCN1
InChIInChI=1S/C18H20Cl3N5O.C4H7NO/c1-11-9-25(10-27)5-6-26(11)18-22-8-16(21)17(24-18)23-12(2)14-4-3-13(19)7-15(14)20;6-4-2-1-3-5-4/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,23,24);1-3H2,(H,5,6)
InChIKeyNWFHCQMRCBTYBW-UHFFFAOYSA-N
XLogP4.17
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.86
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]piperazin-2-one
CID 170405587
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
CID 170309837
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 170404269
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
CID 170309909
(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 170405662
(2R)-2-[2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxylic acid
CID 170310028
N-[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]pyrrolidine-2-carboxamide
CID 170310195
3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]-1-(3-hydroxycyclobutyl)piperidine-2-carboxylic acid
CID 139344088
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
CID 169253349
[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309918
[(3R,4S)-1-[4-[1-(2,4-dichlorophenyl)ethylamino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309925
tert-butyl 3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 169253274

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one?
The IUPAC name of 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one (CID 169253475) is 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one.
What is the SMILES notation for 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one?
The canonical SMILES for 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one is CC(Nc1nc(N2CCN(C=O)CC2C)ncc1Cl)c1ccc(Cl)cc1Cl.O=C1CCCN1.
What is the InChIKey of 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one?
The InChIKey is NWFHCQMRCBTYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl3N5O.C4H7NO/c1-11-9-25(10-27)5-6-26(11)18-22-8-16(21)17(24-18)23-12(2)14-4-3-13(19)7-15(14)20;6-4-2-1-3-5-4/h3-4,7-8,10-12H,5-6,9H2,1-2H3,(H,22,23,24);1-3H2,(H,5,6).
What are the key properties of 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one?
4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one has a molecular weight of 513.86 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]-3-methylpiperazine-1-carbaldehyde;pyrrolidin-2-one is sourced from PubChem (CID 169253475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).