2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one

C17H18ClN3O — CID 134433551

IUPAC2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one
SMILESC=C/C=C(/Cl)c1c(C)nc([C@H](C)N)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H18ClN3O/c1-4-8-14(18)15-12(3)20-16(11(2)19)21(17(15)22)13-9-6-5-7-10-13/h4-11H,1,19H2,2-3H3/b14-8+/t11-/m0/s1
InChIKeyMBCXUCLWPDMXKB-KYJZABPNSA-N
MW315.80 g/mol
LogP3.33
Rot. Bonds4

About 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one

2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one (PubChem CID 134433551) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one
PubChem CID134433551
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one
SMILESC=C/C=C(/Cl)c1c(C)nc([C@H](C)N)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H18ClN3O/c1-4-8-14(18)15-12(3)20-16(11(2)19)21(17(15)22)13-9-6-5-7-10-13/h4-11H,1,19H2,2-3H3/b14-8+/t11-/m0/s1
InChIKeyMBCXUCLWPDMXKB-KYJZABPNSA-N
XLogP3.33
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 136087963
CID 136087963
CID 136087964
CID 136087964
CID 8689031
CID 8689031
CID 16292661
CID 16292661
CID 136087958
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CID 136087965
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CID 136087967

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one?
The IUPAC name of 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one (CID 134433551) is 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one is C=C/C=C(/Cl)c1c(C)nc([C@H](C)N)n(-c2ccccc2)c1=O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one?
The InChIKey is MBCXUCLWPDMXKB-KYJZABPNSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-4-8-14(18)15-12(3)20-16(11(2)19)21(17(15)22)13-9-6-5-7-10-13/h4-11H,1,19H2,2-3H3/b14-8+/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one?
2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one has a molecular weight of 315.80 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-5-[(1E)-1-chlorobuta-1,3-dienyl]-6-methyl-3-phenylpyrimidin-4-one is sourced from PubChem (CID 134433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).