4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one

C22H27N5OS — CID 70587308

IUPAC4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cccc(CSCCNc2ncc(Cc3cc[nH]c(=O)c3)cn2)c1
InChIInChI=1S/C22H27N5OS/c1-27(2)15-18-4-3-5-19(11-18)16-29-9-8-24-22-25-13-20(14-26-22)10-17-6-7-23-21(28)12-17/h3-7,11-14H,8-10,15-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYPFBAJTWVYSMFY-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.16
Rot. Bonds10

About 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one

4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one (PubChem CID 70587308) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one
PubChem CID70587308
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one
SMILESCN(C)Cc1cccc(CSCCNc2ncc(Cc3cc[nH]c(=O)c3)cn2)c1
InChIInChI=1S/C22H27N5OS/c1-27(2)15-18-4-3-5-19(11-18)16-29-9-8-24-22-25-13-20(14-26-22)10-17-6-7-23-21(28)12-17/h3-7,11-14H,8-10,15-16H2,1-2H3,(H,23,28)(H,24,25,26)
InChIKeyYPFBAJTWVYSMFY-UHFFFAOYSA-N
XLogP3.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one?
The IUPAC name of 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one (CID 70587308) is 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one is CN(C)Cc1cccc(CSCCNc2ncc(Cc3cc[nH]c(=O)c3)cn2)c1.
What is the InChIKey of 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one?
The InChIKey is YPFBAJTWVYSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-27(2)15-18-4-3-5-19(11-18)16-29-9-8-24-22-25-13-20(14-26-22)10-17-6-7-23-21(28)12-17/h3-7,11-14H,8-10,15-16H2,1-2H3,(H,23,28)(H,24,25,26).
What are the key properties of 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one?
4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one has a molecular weight of 409.56 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[[3-[(dimethylamino)methyl]phenyl]methylsulfanyl]ethylamino]pyrimidin-5-yl]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 70587308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).