4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine

C12H8N8O3S — CID 143111001

IUPAC4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine
SMILESNc1nc2c(c(Sc3ccc([N+](=O)[O-])c4nonc34)n1)CN=CN2
InChIInChI=1S/C12H8N8O3S/c13-12-16-10-5(3-14-4-15-10)11(17-12)24-7-2-1-6(20(21)22)8-9(7)19-23-18-8/h1-2,4H,3H2,(H3,13,14,15,16,17)
InChIKeyDZXUBNLPZSXWQH-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.61
Rot. Bonds3

About 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine

4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine (PubChem CID 143111001) has the molecular formula C12H8N8O3S and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine
PubChem CID143111001
Molecular FormulaC12H8N8O3S
Molecular Weight344.32 g/mol
Exact Mass344.04
IUPAC Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine
SMILESNc1nc2c(c(Sc3ccc([N+](=O)[O-])c4nonc34)n1)CN=CN2
InChIInChI=1S/C12H8N8O3S/c13-12-16-10-5(3-14-4-15-10)11(17-12)24-7-2-1-6(20(21)22)8-9(7)19-23-18-8/h1-2,4H,3H2,(H3,13,14,15,16,17)
InChIKeyDZXUBNLPZSXWQH-UHFFFAOYSA-N
XLogP1.61
TPSA158.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The IUPAC name of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine (CID 143111001) is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine is Nc1nc2c(c(Sc3ccc([N+](=O)[O-])c4nonc34)n1)CN=CN2.
What is the InChIKey of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine?
The InChIKey is DZXUBNLPZSXWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N8O3S/c13-12-16-10-5(3-14-4-15-10)11(17-12)24-7-2-1-6(20(21)22)8-9(7)19-23-18-8/h1-2,4H,3H2,(H3,13,14,15,16,17).
What are the key properties of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine?
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine has a molecular weight of 344.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-5,8-dihydropyrimido[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 143111001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).