(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one

C21H24Cl3N7O2 — CID 170309837

IUPAC(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
SMILESCC(Nc1nc(N2CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3N7O2/c1-12(14-4-3-13(22)9-15(14)23)26-18-16(24)10-25-20(28-18)31-7-5-30(6-8-31)19(32)17-11-29(2)21(33)27-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,27,33)(H,25,26,28)/t12?,17-/m1/s1
InChIKeyXRELDIHQAKQZBU-RGUGMKFQSA-N
MW512.83 g/mol
LogP3.28
Rot. Bonds5

About (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one

(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one (PubChem CID 170309837) has the molecular formula C21H24Cl3N7O2 and a molecular weight of 512.83 g/mol. Its IUPAC name is (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
PubChem CID170309837
Molecular FormulaC21H24Cl3N7O2
Molecular Weight512.83 g/mol
Exact Mass511.11
IUPAC Name(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one
SMILESCC(Nc1nc(N2CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3N7O2/c1-12(14-4-3-13(22)9-15(14)23)26-18-16(24)10-25-20(28-18)31-7-5-30(6-8-31)19(32)17-11-29(2)21(33)27-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,27,33)(H,25,26,28)/t12?,17-/m1/s1
InChIKeyXRELDIHQAKQZBU-RGUGMKFQSA-N
XLogP3.28
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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,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
[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
(5R)-5-[4-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methoxypyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 169253479
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazin-1-yl]-[(2R)-1-(3,3,3-trifluoropropyl)pyrrolidin-2-yl]methanone
CID 170403838
(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
tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 169253434
5-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxypiperidin-1-yl]pyrimidin-4-amine
CID 170309909
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
(5R)-5-[4-[5-chloro-4-[[(1R)-1-(3,5-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 170403678
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
[(3R,4S)-1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 170309918

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one?
The IUPAC name of (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one (CID 170309837) is (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one.
What is the SMILES notation for (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one?
The canonical SMILES for (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one is CC(Nc1nc(N2CCN(C(=O)[C@H]3CN(C)C(=O)N3)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one?
The InChIKey is XRELDIHQAKQZBU-RGUGMKFQSA-N. The full InChI is InChI=1S/C21H24Cl3N7O2/c1-12(14-4-3-13(22)9-15(14)23)26-18-16(24)10-25-20(28-18)31-7-5-30(6-8-31)19(32)17-11-29(2)21(33)27-17/h3-4,9-10,12,17H,5-8,11H2,1-2H3,(H,27,33)(H,25,26,28)/t12?,17-/m1/s1.
What are the key properties of (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one?
(4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one has a molecular weight of 512.83 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbonyl]-1-methylimidazolidin-2-one is sourced from PubChem (CID 170309837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).