2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C14H15N3OS — CID 135939124

IUPAC2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESNCc1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C14H15N3OS/c15-7-9-1-3-10(4-2-9)13-16-12-5-6-19-8-11(12)14(18)17-13/h1-4H,5-8,15H2,(H,16,17,18)
InChIKeyJIFVMXFPCPTMIM-UHFFFAOYSA-N
MW273.36 g/mol
LogP1.68
Rot. Bonds2

About 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 135939124) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID135939124
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESNCc1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C14H15N3OS/c15-7-9-1-3-10(4-2-9)13-16-12-5-6-19-8-11(12)14(18)17-13/h1-4H,5-8,15H2,(H,16,17,18)
InChIKeyJIFVMXFPCPTMIM-UHFFFAOYSA-N
XLogP1.68
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Xav-939
CID 135418940
2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135578165
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[3,2-D]pyrimidin-4(6H)-one
CID 135741892
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-phenyl-4,5,6,8-tetrahydro-1H-thiopyrano[3,4-d]pyrimidine
CID 137638894
2-Phenyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135472888
2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135424128
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545012
2-(4-methylphenyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136992250
2-(4-Tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171345945
6-(Benzylsulfanyl)-2-phenyl-5-(trifluoromethyl)pyrimidin-4-ol
CID 3591920

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 135939124) is 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is NCc1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is JIFVMXFPCPTMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c15-7-9-1-3-10(4-2-9)13-16-12-5-6-19-8-11(12)14(18)17-13/h1-4H,5-8,15H2,(H,16,17,18).
What are the key properties of 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 273.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135939124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).