6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione

C14H24N4O3S — CID 91288844

IUPAC6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESC/N=C(/c1c(N)n(CC(C)C)c(=O)n(C)c1=O)S(=O)C(C)C
InChIInChI=1S/C14H24N4O3S/c1-8(2)7-18-11(15)10(13(19)17(6)14(18)20)12(16-5)22(21)9(3)4/h8-9H,7,15H2,1-6H3/b16-12-
InChIKeyYYNABXWZKPNYGM-VBKFSLOCSA-N
MW328.44 g/mol
LogP0.32
Rot. Bonds4

About 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione

6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione (PubChem CID 91288844) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
PubChem CID91288844
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione
SMILESC/N=C(/c1c(N)n(CC(C)C)c(=O)n(C)c1=O)S(=O)C(C)C
InChIInChI=1S/C14H24N4O3S/c1-8(2)7-18-11(15)10(13(19)17(6)14(18)20)12(16-5)22(21)9(3)4/h8-9H,7,15H2,1-6H3/b16-12-
InChIKeyYYNABXWZKPNYGM-VBKFSLOCSA-N
XLogP0.32
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione (CID 91288844) is 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione is C/N=C(/c1c(N)n(CC(C)C)c(=O)n(C)c1=O)S(=O)C(C)C.
What is the InChIKey of 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione?
The InChIKey is YYNABXWZKPNYGM-VBKFSLOCSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-8(2)7-18-11(15)10(13(19)17(6)14(18)20)12(16-5)22(21)9(3)4/h8-9H,7,15H2,1-6H3/b16-12-.
What are the key properties of 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione?
6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione has a molecular weight of 328.44 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-5-(N-methyl-C-propan-2-ylsulfinylcarbonimidoyl)-1-(2-methylpropyl)pyrimidine-2,4-dione is sourced from PubChem (CID 91288844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).