7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one

C14H10N6OS — CID 172511081

IUPAC7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESNc1nc(-c2c[nH]c3ccccc23)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C14H10N6OS/c15-13-17-10(7-5-16-8-4-2-1-3-6(7)8)9-11(18-13)19-14(22)20-12(9)21/h1-5,16H,(H4,15,17,18,19,20,21,22)
InChIKeyXHIQLWXDKLVAIS-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.11
Rot. Bonds1

About 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one

7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 172511081) has the molecular formula C14H10N6OS and a molecular weight of 310.34 g/mol. Its IUPAC name is 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID172511081
Molecular FormulaC14H10N6OS
Molecular Weight310.34 g/mol
Exact Mass310.06
IUPAC Name7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one
SMILESNc1nc(-c2c[nH]c3ccccc23)c2c(=O)[nH]c(=S)[nH]c2n1
InChIInChI=1S/C14H10N6OS/c15-13-17-10(7-5-16-8-4-2-1-3-6(7)8)9-11(18-13)19-14(22)20-12(9)21/h1-5,16H,(H4,15,17,18,19,20,21,22)
InChIKeyXHIQLWXDKLVAIS-UHFFFAOYSA-N
XLogP2.11
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one (CID 172511081) is 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one is Nc1nc(-c2c[nH]c3ccccc23)c2c(=O)[nH]c(=S)[nH]c2n1.
What is the InChIKey of 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is XHIQLWXDKLVAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6OS/c15-13-17-10(7-5-16-8-4-2-1-3-6(7)8)9-11(18-13)19-14(22)20-12(9)21/h1-5,16H,(H4,15,17,18,19,20,21,22).
What are the key properties of 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one?
7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 310.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(1H-indol-3-yl)-2-sulfanylidene-1H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 172511081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).