1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one

C19H22ClN5O2 — CID 171499265

IUPAC1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2=NCC(N)=CN2)c1
InChIInChI=1S/C19H22ClN5O2/c1-3-18(27)25-5-4-24(12(2)26)11-17(25)13-6-14(8-15(20)7-13)19-22-9-16(21)10-23-19/h3,6-9,17H,1,4-5,10-11,21H2,2H3,(H,22,23)/t17-/m0/s1
InChIKeyGYULDOLJCJRCOV-KRWDZBQOSA-N
MW387.87 g/mol
LogP1.41
Rot. Bonds3

About 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 171499265) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID171499265
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2=NCC(N)=CN2)c1
InChIInChI=1S/C19H22ClN5O2/c1-3-18(27)25-5-4-24(12(2)26)11-17(25)13-6-14(8-15(20)7-13)19-22-9-16(21)10-23-19/h3,6-9,17H,1,4-5,10-11,21H2,2H3,(H,22,23)/t17-/m0/s1
InChIKeyGYULDOLJCJRCOV-KRWDZBQOSA-N
XLogP1.41
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-4-acetyl-2-[3-chloro-5-(oxan-4-yl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 171499258
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
1-[3-[3-(4-aminopyrimidin-2-yl)-5-chlorophenyl]-1-oxo-1,4-thiazinan-4-yl]prop-2-en-1-one
CID 171499587
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
1-[6-[3-(2-aminopyrimidin-4-yl)-5-chlorophenyl]-4-oxa-7-azaspiro[2.5]octan-7-yl]prop-2-en-1-one
CID 171499253
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-[4-(3-amino-5-chloro-1H-indazol-7-yl)piperazin-1-yl]ethanone
CID 121326234
1-[2-[3-chloro-5-[6-ethenyl-5-(methylideneamino)-3-pyridinyl]phenyl]piperazin-1-yl]ethanone
CID 176676950
1-[5-(2,6-dichloro-4-pyridinyl)-2,2-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 171499540

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one (CID 171499265) is 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)=O)C[C@H]1c1cc(Cl)cc(C2=NCC(N)=CN2)c1.
What is the InChIKey of 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GYULDOLJCJRCOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-3-18(27)25-5-4-24(12(2)26)11-17(25)13-6-14(8-15(20)7-13)19-22-9-16(21)10-23-19/h3,6-9,17H,1,4-5,10-11,21H2,2H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 387.87 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-acetyl-2-[3-(5-amino-1,4-dihydropyrimidin-2-yl)-5-chlorophenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171499265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).