6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile

C24H21Cl2N7 — CID 156527383

IUPAC6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile
SMILESCc1cnc(-c2cnc(CCCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C24H21Cl2N7/c1-15-12-31-24(32-15)19-14-30-22(33-23(19)18-7-6-17(25)10-20(18)26)4-2-3-9-28-21-8-5-16(11-27)13-29-21/h5-8,10,12-14H,2-4,9H2,1H3,(H,28,29)(H,31,32)
InChIKeyDKDYTZJMRNUUEC-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.85
Rot. Bonds8

About 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile

6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile (PubChem CID 156527383) has the molecular formula C24H21Cl2N7 and a molecular weight of 478.39 g/mol. Its IUPAC name is 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile
PubChem CID156527383
Molecular FormulaC24H21Cl2N7
Molecular Weight478.39 g/mol
Exact Mass477.12
IUPAC Name6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile
SMILESCc1cnc(-c2cnc(CCCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C24H21Cl2N7/c1-15-12-31-24(32-15)19-14-30-22(33-23(19)18-7-6-17(25)10-20(18)26)4-2-3-9-28-21-8-5-16(11-27)13-29-21/h5-8,10,12-14H,2-4,9H2,1H3,(H,28,29)(H,31,32)
InChIKeyDKDYTZJMRNUUEC-UHFFFAOYSA-N
XLogP5.85
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile (CID 156527383) is 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile is Cc1cnc(-c2cnc(CCCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile?
The InChIKey is DKDYTZJMRNUUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N7/c1-15-12-31-24(32-15)19-14-30-22(33-23(19)18-7-6-17(25)10-20(18)26)4-2-3-9-28-21-8-5-16(11-27)13-29-21/h5-8,10,12-14H,2-4,9H2,1H3,(H,28,29)(H,31,32).
What are the key properties of 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile?
6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile has a molecular weight of 478.39 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]butylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 156527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).