4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

C21H29N5O — CID 135434921

IUPAC4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-4-5-6-7-8-9-14-23-21-24-19(18(15-22)20(27)25-21)16-10-12-17(13-11-16)26(2)3/h10-13H,4-9,14H2,1-3H3,(H2,23,24,25,27)
InChIKeyXHXASQPVQSNARA-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.15
Rot. Bonds10

About 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434921) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434921
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCCCCCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C21H29N5O/c1-4-5-6-7-8-9-14-23-21-24-19(18(15-22)20(27)25-21)16-10-12-17(13-11-16)26(2)3/h10-13H,4-9,14H2,1-3H3,(H2,23,24,25,27)
InChIKeyXHXASQPVQSNARA-UHFFFAOYSA-N
XLogP4.15
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434921) is 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is CCCCCCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is XHXASQPVQSNARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-5-6-7-8-9-14-23-21-24-19(18(15-22)20(27)25-21)16-10-12-17(13-11-16)26(2)3/h10-13H,4-9,14H2,1-3H3,(H2,23,24,25,27).
What are the key properties of 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 367.50 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-2-(octylamino)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).