2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one

C27H31N5O3 — CID 123837644

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C27H31N5O3/c1-28-21-9-5-20(6-10-21)25-24(19-7-11-23(12-8-19)35-18-17-33)26(34)31(4)27(29-25)32-15-13-22(14-16-32)30(2)3/h5-12,22,33H,13-18H2,2-4H3
InChIKeyJUNSAORYLSOBLQ-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.57
Rot. Bonds7

About 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one

2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one (PubChem CID 123837644) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
PubChem CID123837644
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C27H31N5O3/c1-28-21-9-5-20(6-10-21)25-24(19-7-11-23(12-8-19)35-18-17-33)26(34)31(4)27(29-25)32-15-13-22(14-16-32)30(2)3/h5-12,22,33H,13-18H2,2-4H3
InChIKeyJUNSAORYLSOBLQ-UHFFFAOYSA-N
XLogP3.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-(4-methoxyphenyl)-3-methylpyrimidin-4-one
CID 153420479
4-[2-[4-(dimethylamino)piperidin-1-yl]-1-ethyl-5-[4-(2-hydroxyethoxy)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490155
2-(4-aminopiperidin-1-yl)-3-ethyl-6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]pyrimidin-4-one
CID 123509744
6-(3-fluoro-4-isocyanophenyl)-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 123518289
1-[8-[2-(difluoromethyl)-1-methylbenzimidazol-5-yl]-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744605
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
1-[8-(5-isocyano-6-methoxy-3-pyridinyl)-7-(4-isocyanophenyl)imidazo[1,2-c]pyrimidin-5-yl]-N,N-dimethylpiperidin-4-amine
CID 140744689
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
3-[4-(4-isocyanophenyl)phenoxy]propan-1-ol
CID 58085326
2-(cyclopentylmethoxy)-5-(3-fluoro-4-methoxyphenyl)-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one
CID 159575173
3-[4-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]phenyl]-6-methyl-8-propan-2-ylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308415
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 163693180

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one (CID 123837644) is 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc(OCCO)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
The InChIKey is JUNSAORYLSOBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-28-21-9-5-20(6-10-21)25-24(19-7-11-23(12-8-19)35-18-17-33)26(34)31(4)27(29-25)32-15-13-22(14-16-32)30(2)3/h5-12,22,33H,13-18H2,2-4H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one?
2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one has a molecular weight of 473.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethoxy)phenyl]-6-(4-isocyanophenyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 123837644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).