4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

C16H16N4O2S — CID 135739724

IUPAC4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C16H16N4O2S/c1-8-14(10-5-3-4-6-11(10)18-8)15(22)9(2)23-16-19-12(17)7-13(21)20-16/h3-7,9,18H,1-2H3,(H3,17,19,20,21)/t9-/m0/s1
InChIKeyYFKZIRUSCGKWQF-VIFPVBQESA-N
MW328.40 g/mol
LogP2.51
Rot. Bonds4

About 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135739724) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135739724
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C16H16N4O2S/c1-8-14(10-5-3-4-6-11(10)18-8)15(22)9(2)23-16-19-12(17)7-13(21)20-16/h3-7,9,18H,1-2H3,(H3,17,19,20,21)/t9-/m0/s1
InChIKeyYFKZIRUSCGKWQF-VIFPVBQESA-N
XLogP2.51
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 135739724) is 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is YFKZIRUSCGKWQF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-8-14(10-5-3-4-6-11(10)18-8)15(22)9(2)23-16-19-12(17)7-13(21)20-16/h3-7,9,18H,1-2H3,(H3,17,19,20,21)/t9-/m0/s1.
What are the key properties of 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 328.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135739724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).