2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

C12H11N5O — CID 90878069

IUPAC2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(Nc3ccccc3)nc2N1
InChIInChI=1S/C12H11N5O/c18-12-14-7-8-6-13-11(16-10(8)17-12)15-9-4-2-1-3-5-9/h1-6H,7H2,(H3,13,14,15,16,17,18)
InChIKeyPSQMKUGZZLSFBL-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.86
Rot. Bonds2

About 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one

2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (PubChem CID 90878069) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
PubChem CID90878069
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
SMILESO=C1NCc2cnc(Nc3ccccc3)nc2N1
InChIInChI=1S/C12H11N5O/c18-12-14-7-8-6-13-11(16-10(8)17-12)15-9-4-2-1-3-5-9/h1-6H,7H2,(H3,13,14,15,16,17,18)
InChIKeyPSQMKUGZZLSFBL-UHFFFAOYSA-N
XLogP1.86
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one (CID 90878069) is 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is O=C1NCc2cnc(Nc3ccccc3)nc2N1.
What is the InChIKey of 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is PSQMKUGZZLSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c18-12-14-7-8-6-13-11(16-10(8)17-12)15-9-4-2-1-3-5-9/h1-6H,7H2,(H3,13,14,15,16,17,18).
What are the key properties of 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one?
2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 241.25 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 90878069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).