N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine

C14H18N4O3S — CID 167955633

IUPACN-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(OCCNc2ncnc3ccncc23)CC1
InChIInChI=1S/C14H18N4O3S/c19-22(20)7-2-11(3-8-22)21-6-5-16-14-12-9-15-4-1-13(12)17-10-18-14/h1,4,9-11H,2-3,5-8H2,(H,16,17,18)
InChIKeyZUOZSNSLPQPLBW-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.03
Rot. Bonds5

About N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine

N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 167955633) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID167955633
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC NameN-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESO=S1(=O)CCC(OCCNc2ncnc3ccncc23)CC1
InChIInChI=1S/C14H18N4O3S/c19-22(20)7-2-11(3-8-22)21-6-5-16-14-12-9-15-4-1-13(12)17-10-18-14/h1,4,9-11H,2-3,5-8H2,(H,16,17,18)
InChIKeyZUOZSNSLPQPLBW-UHFFFAOYSA-N
XLogP1.03
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine (CID 167955633) is N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine is O=S1(=O)CCC(OCCNc2ncnc3ccncc23)CC1.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is ZUOZSNSLPQPLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c19-22(20)7-2-11(3-8-22)21-6-5-16-14-12-9-15-4-1-13(12)17-10-18-14/h1,4,9-11H,2-3,5-8H2,(H,16,17,18).
What are the key properties of N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine?
N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 322.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)oxyethyl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167955633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).