2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C14H9N5O5S — CID 162669465

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2cnccc12
InChIInChI=1S/C14H9N5O5S/c20-13-11-1-2-15-6-12(11)16-14(17-13)25-7-8-3-9(18(21)22)5-10(4-8)19(23)24/h1-6H,7H2,(H,16,17,20)
InChIKeyORINCIQHEYWGGP-UHFFFAOYSA-N
MW359.32 g/mol
LogP2.43
Rot. Bonds5

About 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 162669465) has the molecular formula C14H9N5O5S and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID162669465
Molecular FormulaC14H9N5O5S
Molecular Weight359.32 g/mol
Exact Mass359.03
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2cnccc12
InChIInChI=1S/C14H9N5O5S/c20-13-11-1-2-15-6-12(11)16-14(17-13)25-7-8-3-9(18(21)22)5-10(4-8)19(23)24/h1-6H,7H2,(H,16,17,20)
InChIKeyORINCIQHEYWGGP-UHFFFAOYSA-N
XLogP2.43
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 162669465) is 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2cnccc12.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ORINCIQHEYWGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O5S/c20-13-11-1-2-15-6-12(11)16-14(17-13)25-7-8-3-9(18(21)22)5-10(4-8)19(23)24/h1-6H,7H2,(H,16,17,20).
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 359.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 162669465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).