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

C19H16N4O — CID 3233931

IUPAC3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyRSAAAHWIGXCRSH-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.64
Rot. Bonds5

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

3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile (PubChem CID 3233931) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
PubChem CID3233931
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
SMILESCOc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23)
InChIKeyRSAAAHWIGXCRSH-UHFFFAOYSA-N
XLogP3.64
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16074556
CID 16074556
CID 49836033
CID 49836033
CID 486382
CID 486382
CID 486395
CID 486395
CID 488789
CID 488789
CID 6478571
CID 6478571
CID 6478572
CID 6478572
CID 11660493
CID 11660493
CID 44393134
CID 44393134
CID 12000657
CID 12000657
CID 10643148
CID 10643148
CID 14570150
CID 14570150

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile (CID 3233931) is 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile is COc1ccccc1CNc1ccnc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
The InChIKey is RSAAAHWIGXCRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-24-17-8-3-2-6-16(17)13-22-18-9-10-21-19(23-18)15-7-4-5-14(11-15)12-20/h2-11H,13H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile?
3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 3233931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).