2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

C21H21N5OS2 — CID 46805879

IUPAC2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3nc(N)c4c5c(sc4n3)CC(C)CC5)nc12
InChIInChI=1S/C21H21N5OS2/c1-11-5-6-14-15(8-11)29-20-17(14)18(22)24-21(25-20)28-10-13-9-16(27)26-7-3-4-12(2)19(26)23-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H2,22,24,25)
InChIKeyROYXGNUENNFHRN-UHFFFAOYSA-N
MW423.57 g/mol
LogP4.01
Rot. Bonds3

About 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one

2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 46805879) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID46805879
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CSc3nc(N)c4c5c(sc4n3)CC(C)CC5)nc12
InChIInChI=1S/C21H21N5OS2/c1-11-5-6-14-15(8-11)29-20-17(14)18(22)24-21(25-20)28-10-13-9-16(27)26-7-3-4-12(2)19(26)23-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H2,22,24,25)
InChIKeyROYXGNUENNFHRN-UHFFFAOYSA-N
XLogP4.01
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 24626799
7-methyl-2-(3-methylbutylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2909486
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
2-[(2-amino-2-methylpropyl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 66230419
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824
3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 46668831
(6S)-2-ethylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7338372
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18287292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 46805879) is 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CSc3nc(N)c4c5c(sc4n3)CC(C)CC5)nc12.
What is the InChIKey of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is ROYXGNUENNFHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-11-5-6-14-15(8-11)29-20-17(14)18(22)24-21(25-20)28-10-13-9-16(27)26-7-3-4-12(2)19(26)23-13/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 423.57 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46805879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).