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

C20H25N5O — CID 135434920

IUPAC2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H25N5O/c1-25(2)16-11-9-14(10-12-16)18-17(13-21)19(26)24-20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,22,23,24,26)
InChIKeyNTCSMNRPUAOYFQ-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.51
Rot. Bonds4

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

2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135434920) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135434920
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C20H25N5O/c1-25(2)16-11-9-14(10-12-16)18-17(13-21)19(26)24-20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,22,23,24,26)
InChIKeyNTCSMNRPUAOYFQ-UHFFFAOYSA-N
XLogP3.51
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135434920) is 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CN(C)c1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NTCSMNRPUAOYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-25(2)16-11-9-14(10-12-16)18-17(13-21)19(26)24-20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptylamino)-4-[4-(dimethylamino)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135434920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).