4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile

C18H14N4O — CID 12000657

IUPAC4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1
InChIInChI=1S/C18H14N4O/c19-11-13-4-6-14(7-5-13)15-2-1-3-16(10-15)23-18-8-9-21-17(12-20)22-18/h1-10H,11,19H2
InChIKeyRMVQVAZRAZGSTH-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.27
Rot. Bonds4

About 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile

4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile (PubChem CID 12000657) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile
PubChem CID12000657
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1
InChIInChI=1S/C18H14N4O/c19-11-13-4-6-14(7-5-13)15-2-1-3-16(10-15)23-18-8-9-21-17(12-20)22-18/h1-10H,11,19H2
InChIKeyRMVQVAZRAZGSTH-UHFFFAOYSA-N
XLogP3.27
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile (CID 12000657) is 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile is N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile?
The InChIKey is RMVQVAZRAZGSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c19-11-13-4-6-14(7-5-13)15-2-1-3-16(10-15)23-18-8-9-21-17(12-20)22-18/h1-10H,11,19H2.
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile?
4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile has a molecular weight of 302.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]phenoxy]pyrimidine-2-carbonitrile is sourced from PubChem (CID 12000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).