1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile

C14H17N5O2 — CID 143100244

IUPAC1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile
SMILESCC(C)(C)CN1C(=O)N(CC=O)Cc2cnc(C#N)nc21
InChIInChI=1S/C14H17N5O2/c1-14(2,3)9-19-12-10(7-16-11(6-15)17-12)8-18(4-5-20)13(19)21/h5,7H,4,8-9H2,1-3H3
InChIKeyXOCMDFXOTKZSPQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.34
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile

1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile (PubChem CID 143100244) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile
PubChem CID143100244
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile
SMILESCC(C)(C)CN1C(=O)N(CC=O)Cc2cnc(C#N)nc21
InChIInChI=1S/C14H17N5O2/c1-14(2,3)9-19-12-10(7-16-11(6-15)17-12)8-18(4-5-20)13(19)21/h5,7H,4,8-9H2,1-3H3
InChIKeyXOCMDFXOTKZSPQ-UHFFFAOYSA-N
XLogP1.34
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile (CID 143100244) is 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile is CC(C)(C)CN1C(=O)N(CC=O)Cc2cnc(C#N)nc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile?
The InChIKey is XOCMDFXOTKZSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-14(2,3)9-19-12-10(7-16-11(6-15)17-12)8-18(4-5-20)13(19)21/h5,7H,4,8-9H2,1-3H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile?
1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile has a molecular weight of 287.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-oxo-3-(2-oxoethyl)-4H-pyrimido[4,5-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143100244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).