1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride

C20H25Cl4N5O — CID 141459372

IUPAC1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C20H24Cl3N5O.ClH/c1-13(2)24-11-16(15-4-3-14(21)9-17(15)22)20(29)28-7-5-27(6-8-28)19-10-18(23)25-12-26-19;/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3;1H
InChIKeyPHLDPSMKKLWEPO-UHFFFAOYSA-N
MW493.27 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride

1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride (PubChem CID 141459372) has the molecular formula C20H25Cl4N5O and a molecular weight of 493.27 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
PubChem CID141459372
Molecular FormulaC20H25Cl4N5O
Molecular Weight493.27 g/mol
Exact Mass491.08
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C20H24Cl3N5O.ClH/c1-13(2)24-11-16(15-4-3-14(21)9-17(15)22)20(29)28-7-5-27(6-8-28)19-10-18(23)25-12-26-19;/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3;1H
InChIKeyPHLDPSMKKLWEPO-UHFFFAOYSA-N
XLogP4.29
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.27
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459370
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459402
(2S)-2-(2,4-dichlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 67339358
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459404
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459405
2-(2,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 163972445
1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 55002987
4-chloro-N-[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-hydroxyethyl]benzamide
CID 141459382
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 70678250
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride (CID 141459372) is 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride is CC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The InChIKey is PHLDPSMKKLWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3N5O.ClH/c1-13(2)24-11-16(15-4-3-14(21)9-17(15)22)20(29)28-7-5-27(6-8-28)19-10-18(23)25-12-26-19;/h3-4,9-10,12-13,16,24H,5-8,11H2,1-2H3;1H.
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride?
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride has a molecular weight of 493.27 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 141459372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).