6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile

C29H27ClN4O — CID 118164660

IUPAC6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5cc(C#N)ccc5c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C29H27ClN4O/c1-19-13-29(35)34(20(2)32-19)26-7-8-28(27(30)17-26)33-11-9-21(10-12-33)14-22-3-5-25-16-23(18-31)4-6-24(25)15-22/h3-8,13,15-17,21H,9-12,14H2,1-2H3
InChIKeyASDMJTFUUQGPDF-UHFFFAOYSA-N
MW483.02 g/mol
LogP5.99
Rot. Bonds4

About 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile

6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile (PubChem CID 118164660) has the molecular formula C29H27ClN4O and a molecular weight of 483.02 g/mol. Its IUPAC name is 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
PubChem CID118164660
Molecular FormulaC29H27ClN4O
Molecular Weight483.02 g/mol
Exact Mass482.19
IUPAC Name6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile
SMILESCc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5cc(C#N)ccc5c4)CC3)c(Cl)c2)c(C)n1
InChIInChI=1S/C29H27ClN4O/c1-19-13-29(35)34(20(2)32-19)26-7-8-28(27(30)17-26)33-11-9-21(10-12-33)14-22-3-5-25-16-23(18-31)4-6-24(25)15-22/h3-8,13,15-17,21H,9-12,14H2,1-2H3
InChIKeyASDMJTFUUQGPDF-UHFFFAOYSA-N
XLogP5.99
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134285308
3-[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 118164669
3-[3-chloro-4-[4-(pyrazin-2-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188374
3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
3-[3-chloro-4-[4-[[(2R)-oxolan-2-yl]methyl]piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 134268081
3-[3-chloro-4-[4-(3-fluoroanilino)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118164662
2,6-dimethyl-3-[3-methyl-4-[4-(quinolin-8-ylmethyl)piperidin-1-yl]phenyl]pyrimidin-4-one
CID 134268062
3-[4-[4-[(3-fluorophenoxy)methyl]piperidin-1-yl]-3-methylphenyl]-2,6-dimethylpyrimidin-4-one
CID 134268104
4-[[2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112925851
3-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 63092952
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
4-[2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-4-methyl-6-oxopyrimidin-1-yl]benzonitrile
CID 71045454

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile (CID 118164660) is 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile is Cc1cc(=O)n(-c2ccc(N3CCC(Cc4ccc5cc(C#N)ccc5c4)CC3)c(Cl)c2)c(C)n1.
What is the InChIKey of 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile?
The InChIKey is ASDMJTFUUQGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O/c1-19-13-29(35)34(20(2)32-19)26-7-8-28(27(30)17-26)33-11-9-21(10-12-33)14-22-3-5-25-16-23(18-31)4-6-24(25)15-22/h3-8,13,15-17,21H,9-12,14H2,1-2H3.
What are the key properties of 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile?
6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile has a molecular weight of 483.02 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[2-chloro-4-(2,4-dimethyl-6-oxopyrimidin-1-yl)phenyl]piperidin-4-yl]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 118164660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).