1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone

C14H18N6OS — CID 7600448

IUPAC1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1C1CC1
InChIInChI=1S/C14H18N6OS/c1-7-5-10(8(2)20(7)9-3-4-9)11(21)6-22-14-18-12(15)17-13(16)19-14/h5,9H,3-4,6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyVDVURTIXCICZQD-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.76
Rot. Bonds5

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone (PubChem CID 7600448) has the molecular formula C14H18N6OS and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
PubChem CID7600448
Molecular FormulaC14H18N6OS
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1C1CC1
InChIInChI=1S/C14H18N6OS/c1-7-5-10(8(2)20(7)9-3-4-9)11(21)6-22-14-18-12(15)17-13(16)19-14/h5,9H,3-4,6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyVDVURTIXCICZQD-UHFFFAOYSA-N
XLogP1.76
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone (CID 7600448) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nc(N)nc(N)n2)c(C)n1C1CC1.
What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
The InChIKey is VDVURTIXCICZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6OS/c1-7-5-10(8(2)20(7)9-3-4-9)11(21)6-22-14-18-12(15)17-13(16)19-14/h5,9H,3-4,6H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone?
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone has a molecular weight of 318.41 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 7600448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).