2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H19N5OS — CID 18166992

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3ccccc3CN(C)C)sc2n1
InChIInChI=1S/C16H19N5OS/c1-11-8-14(22)21-16(18-11)23-15(19-21)17-9-12-6-4-5-7-13(12)10-20(2)3/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyBHWDYPNUCPSMBT-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.13
Rot. Bonds5

About 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18166992) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18166992
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(NCc3ccccc3CN(C)C)sc2n1
InChIInChI=1S/C16H19N5OS/c1-11-8-14(22)21-16(18-11)23-15(19-21)17-9-12-6-4-5-7-13(12)10-20(2)3/h4-8H,9-10H2,1-3H3,(H,17,19)
InChIKeyBHWDYPNUCPSMBT-UHFFFAOYSA-N
XLogP2.13
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18166992) is 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(NCc3ccccc3CN(C)C)sc2n1.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is BHWDYPNUCPSMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-11-8-14(22)21-16(18-11)23-15(19-21)17-9-12-6-4-5-7-13(12)10-20(2)3/h4-8H,9-10H2,1-3H3,(H,17,19).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 329.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18166992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).