4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

C19H15ClN4O — CID 86580148

IUPAC4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(Cl)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H15ClN4O/c1-25-16-8-4-14(5-9-16)18(20)17-10-11-22-19(24-17)23-15-6-2-13(12-21)3-7-15/h2-11,18H,1H3,(H,22,23,24)
InChIKeyCDCCTVQLHSSVQV-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.43
Rot. Bonds5

About 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 86580148) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID86580148
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(Cl)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H15ClN4O/c1-25-16-8-4-14(5-9-16)18(20)17-10-11-22-19(24-17)23-15-6-2-13(12-21)3-7-15/h2-11,18H,1H3,(H,22,23,24)
InChIKeyCDCCTVQLHSSVQV-UHFFFAOYSA-N
XLogP4.43
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 86580148) is 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is COc1ccc(C(Cl)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is CDCCTVQLHSSVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-25-16-8-4-14(5-9-16)18(20)17-10-11-22-19(24-17)23-15-6-2-13(12-21)3-7-15/h2-11,18H,1H3,(H,22,23,24).
What are the key properties of 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 350.81 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[chloro-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86580148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).