N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine

C13H19N5O2S — CID 134332446

IUPACN-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine
SMILESCOC(C)(C)CNc1nccc2cnc(SN(C)O)nc12
InChIInChI=1S/C13H19N5O2S/c1-13(2,20-4)8-16-11-10-9(5-6-14-11)7-15-12(17-10)21-18(3)19/h5-7,19H,8H2,1-4H3,(H,14,16)
InChIKeyGQEXNMKPDADGEY-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.19
Rot. Bonds6

About N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine

N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine (PubChem CID 134332446) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine.

Molecular Properties

Compound NameN-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine
PubChem CID134332446
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC NameN-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine
SMILESCOC(C)(C)CNc1nccc2cnc(SN(C)O)nc12
InChIInChI=1S/C13H19N5O2S/c1-13(2,20-4)8-16-11-10-9(5-6-14-11)7-15-12(17-10)21-18(3)19/h5-7,19H,8H2,1-4H3,(H,14,16)
InChIKeyGQEXNMKPDADGEY-UHFFFAOYSA-N
XLogP2.19
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine?
The IUPAC name of N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine (CID 134332446) is N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine.
What is the SMILES notation for N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine?
The canonical SMILES for N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine is COC(C)(C)CNc1nccc2cnc(SN(C)O)nc12.
What is the InChIKey of N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine?
The InChIKey is GQEXNMKPDADGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-13(2,20-4)8-16-11-10-9(5-6-14-11)7-15-12(17-10)21-18(3)19/h5-7,19H,8H2,1-4H3,(H,14,16).
What are the key properties of N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine?
N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine has a molecular weight of 309.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(2-methoxy-2-methylpropyl)amino]pyrido[3,4-d]pyrimidin-2-yl]sulfanyl-N-methylhydroxylamine is sourced from PubChem (CID 134332446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).