5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate

C14H18N5O3S- — CID 130474359

IUPAC5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate
SMILESCOc1cc(C(C)C)c(Nc2cnc(N)nc2N)cc1S(=O)[O-]
InChIInChI=1S/C14H19N5O3S/c1-7(2)8-4-11(22-3)12(23(20)21)5-9(8)18-10-6-17-14(16)19-13(10)15/h4-7,18H,1-3H3,(H,20,21)(H4,15,16,17,19)/p-1
InChIKeyGKIIVOQSNFIYTP-UHFFFAOYSA-M
MW336.40 g/mol
LogP1.75
Rot. Bonds5

About 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate

5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate (PubChem CID 130474359) has the molecular formula C14H18N5O3S- and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate.

Molecular Properties

Compound Name5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate
PubChem CID130474359
Molecular FormulaC14H18N5O3S-
Molecular Weight336.40 g/mol
Exact Mass336.11
IUPAC Name5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate
SMILESCOc1cc(C(C)C)c(Nc2cnc(N)nc2N)cc1S(=O)[O-]
InChIInChI=1S/C14H19N5O3S/c1-7(2)8-4-11(22-3)12(23(20)21)5-9(8)18-10-6-17-14(16)19-13(10)15/h4-7,18H,1-3H3,(H,20,21)(H4,15,16,17,19)/p-1
InChIKeyGKIIVOQSNFIYTP-UHFFFAOYSA-M
XLogP1.75
TPSA139.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate?
The IUPAC name of 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate (CID 130474359) is 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate.
What is the SMILES notation for 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate?
The canonical SMILES for 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate is COc1cc(C(C)C)c(Nc2cnc(N)nc2N)cc1S(=O)[O-].
What is the InChIKey of 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate?
The InChIKey is GKIIVOQSNFIYTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N5O3S/c1-7(2)8-4-11(22-3)12(23(20)21)5-9(8)18-10-6-17-14(16)19-13(10)15/h4-7,18H,1-3H3,(H,20,21)(H4,15,16,17,19)/p-1.
What are the key properties of 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate?
5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate has a molecular weight of 336.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diaminopyrimidin-5-yl)amino]-2-methoxy-4-propan-2-ylbenzenesulfinate is sourced from PubChem (CID 130474359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).