4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C27H30FN5O2 — CID 118490314

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C27H30FN5O2/c1-31(2)22-10-13-33(14-11-22)27-30-25(20-8-9-21(17-29)23(28)16-20)24(26(35)32(27)3)19-6-4-18(5-7-19)12-15-34/h4-9,16,22,34H,10-15H2,1-3H3
InChIKeyMEEXVSAQJWESKD-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.19
Rot. Bonds6

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118490314) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118490314
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1
InChIInChI=1S/C27H30FN5O2/c1-31(2)22-10-13-33(14-11-22)27-30-25(20-8-9-21(17-29)23(28)16-20)24(26(35)32(27)3)19-6-4-18(5-7-19)12-15-34/h4-9,16,22,34H,10-15H2,1-3H3
InChIKeyMEEXVSAQJWESKD-UHFFFAOYSA-N
XLogP3.19
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118490314) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(CCO)cc3)c(=O)n2C)CC1.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is MEEXVSAQJWESKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-31(2)22-10-13-33(14-11-22)27-30-25(20-8-9-21(17-29)23(28)16-20)24(26(35)32(27)3)19-6-4-18(5-7-19)12-15-34/h4-9,16,22,34H,10-15H2,1-3H3.
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 475.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-[4-(2-hydroxyethyl)phenyl]-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118490314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).