2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

C20H18Cl2N6O — CID 135389309

IUPAC2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C20H18Cl2N6O/c21-16-2-1-13(11-17(16)22)19-25-12-15(3-7-23)28(19)18-4-8-24-20(27-18)26-14-5-9-29-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,24,26,27)
InChIKeyJLBWDBPHKABVBE-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.29
Rot. Bonds5

About 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile

2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (PubChem CID 135389309) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
PubChem CID135389309
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
SMILESN#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCOCC2)n1
InChIInChI=1S/C20H18Cl2N6O/c21-16-2-1-13(11-17(16)22)19-25-12-15(3-7-23)28(19)18-4-8-24-20(27-18)26-14-5-9-29-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,24,26,27)
InChIKeyJLBWDBPHKABVBE-UHFFFAOYSA-N
XLogP4.29
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile (CID 135389309) is 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(NC2CCOCC2)n1.
What is the InChIKey of 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
The InChIKey is JLBWDBPHKABVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c21-16-2-1-13(11-17(16)22)19-25-12-15(3-7-23)28(19)18-4-8-24-20(27-18)26-14-5-9-29-10-6-14/h1-2,4,8,11-12,14H,3,5-6,9-10H2,(H,24,26,27).
What are the key properties of 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile?
2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile has a molecular weight of 429.31 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorophenyl)-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile is sourced from PubChem (CID 135389309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).