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

C20H26Cl3N5O — CID 141459370

IUPAC2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H25Cl2N5O.ClH/c1-14(2)23-12-17(15-3-5-16(21)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(22)24-13-25-19;/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3;1H
InChIKeyCFYUPMFHBBEKIE-UHFFFAOYSA-N
MW458.82 g/mol
LogP3.64
Rot. Bonds6

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

2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride (PubChem CID 141459370) has the molecular formula C20H26Cl3N5O and a molecular weight of 458.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
PubChem CID141459370
Molecular FormulaC20H26Cl3N5O
Molecular Weight458.82 g/mol
Exact Mass457.12
IUPAC Name2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H25Cl2N5O.ClH/c1-14(2)23-12-17(15-3-5-16(21)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(22)24-13-25-19;/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3;1H
InChIKeyCFYUPMFHBBEKIE-UHFFFAOYSA-N
XLogP3.64
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one
CID 141459402
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459372
(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
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
5-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 166879711
2-(4-chlorophenyl)-1-[4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 154558744

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride (CID 141459370) is 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride is CC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride?
The InChIKey is CFYUPMFHBBEKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N5O.ClH/c1-14(2)23-12-17(15-3-5-16(21)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(22)24-13-25-19;/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3;1H.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride?
2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride has a molecular weight of 458.82 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 141459370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).