4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

C18H13BrN4 — CID 10642566

IUPAC4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H13BrN4/c19-16-5-1-15(2-6-16)12-23(18-10-21-13-22-11-18)17-7-3-14(9-20)4-8-17/h1-8,10-11,13H,12H2
InChIKeyGMKSGVXPZQTXKN-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.45
Rot. Bonds4

About 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 10642566) has the molecular formula C18H13BrN4 and a molecular weight of 365.23 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID10642566
Molecular FormulaC18H13BrN4
Molecular Weight365.23 g/mol
Exact Mass364.03
IUPAC Name4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1
InChIInChI=1S/C18H13BrN4/c19-16-5-1-15(2-6-16)12-23(18-10-21-13-22-11-18)17-7-3-14(9-20)4-8-17/h1-8,10-11,13H,12H2
InChIKeyGMKSGVXPZQTXKN-UHFFFAOYSA-N
XLogP4.45
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 10642566) is 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(Br)cc2)c2cncnc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is GMKSGVXPZQTXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4/c19-16-5-1-15(2-6-16)12-23(18-10-21-13-22-11-18)17-7-3-14(9-20)4-8-17/h1-8,10-11,13H,12H2.
What are the key properties of 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 365.23 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 10642566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).