4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one

C13H16N4O2S — CID 136825934

IUPAC4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Sc2nc(N)cc(=O)[nH]2)c1C(C)N
InChIInChI=1S/C13H16N4O2S/c1-7(14)12-8(19-2)4-3-5-9(12)20-13-16-10(15)6-11(18)17-13/h3-7H,14H2,1-2H3,(H3,15,16,17,18)
InChIKeyOXAPRVRQMIJPAE-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.53
Rot. Bonds4

About 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136825934) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136825934
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Sc2nc(N)cc(=O)[nH]2)c1C(C)N
InChIInChI=1S/C13H16N4O2S/c1-7(14)12-8(19-2)4-3-5-9(12)20-13-16-10(15)6-11(18)17-13/h3-7H,14H2,1-2H3,(H3,15,16,17,18)
InChIKeyOXAPRVRQMIJPAE-UHFFFAOYSA-N
XLogP1.53
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one (CID 136825934) is 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one is COc1cccc(Sc2nc(N)cc(=O)[nH]2)c1C(C)N.
What is the InChIKey of 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is OXAPRVRQMIJPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-7(14)12-8(19-2)4-3-5-9(12)20-13-16-10(15)6-11(18)17-13/h3-7H,14H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 292.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(1-aminoethyl)-3-methoxyphenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136825934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).