4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

C19H17N5O — CID 122190943

IUPAC4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H17N5O/c1-25-17-4-2-3-15(11-17)13-22-18-9-10-21-19(24-18)23-16-7-5-14(12-20)6-8-16/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyPQHZDLWZDBGFLW-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.71
Rot. Bonds6

About 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 122190943) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID122190943
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H17N5O/c1-25-17-4-2-3-15(11-17)13-22-18-9-10-21-19(24-18)23-16-7-5-14(12-20)6-8-16/h2-11H,13H2,1H3,(H2,21,22,23,24)
InChIKeyPQHZDLWZDBGFLW-UHFFFAOYSA-N
XLogP3.71
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile (CID 122190943) is 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is COc1cccc(CNc2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PQHZDLWZDBGFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-25-17-4-2-3-15(11-17)13-22-18-9-10-21-19(24-18)23-16-7-5-14(12-20)6-8-16/h2-11H,13H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 122190943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).