methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate

C21H27ClN4O2 — CID 33403930

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(c2cc(C)nc(C(C)C)n2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-14(2)20-23-15(3)13-18(24-20)25-9-11-26(12-10-25)19(21(27)28-4)16-7-5-6-8-17(16)22/h5-8,13-14,19H,9-12H2,1-4H3/t19-/m0/s1
InChIKeyJDVMAGOTLCRUMH-IBGZPJMESA-N
MW402.93 g/mol
LogP3.60
Rot. Bonds5

About methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate (PubChem CID 33403930) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
PubChem CID33403930
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(c2cc(C)nc(C(C)C)n2)CC1
InChIInChI=1S/C21H27ClN4O2/c1-14(2)20-23-15(3)13-18(24-20)25-9-11-26(12-10-25)19(21(27)28-4)16-7-5-6-8-17(16)22/h5-8,13-14,19H,9-12H2,1-4H3/t19-/m0/s1
InChIKeyJDVMAGOTLCRUMH-IBGZPJMESA-N
XLogP3.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31537980
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CID 42891125
2-(2-chlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 26953597
methyl 2-(2-chlorophenyl)-2-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]acetate
CID 55573977
methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
CID 95735599
methyl 2-(2-chlorophenyl)-2-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetate
CID 42932123
(4-chlorophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 18287876
N-carbamoyl-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631339
methyl (2R)-2-[4-[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 51878850
2-amino-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120594911
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
1-(2,3-dihydroindol-1-yl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18094610

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate (CID 33403930) is methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2cc(C)nc(C(C)C)n2)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate?
The InChIKey is JDVMAGOTLCRUMH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-14(2)20-23-15(3)13-18(24-20)25-9-11-26(12-10-25)19(21(27)28-4)16-7-5-6-8-17(16)22/h5-8,13-14,19H,9-12H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate has a molecular weight of 402.93 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 33403930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).