6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile

C17H17BrN4O — CID 154863864

IUPAC6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(NCC2(c3cccc(Br)c3)CCOCC2)ncn1
InChIInChI=1S/C17H17BrN4O/c18-14-3-1-2-13(8-14)17(4-6-23-7-5-17)11-20-16-9-15(10-19)21-12-22-16/h1-3,8-9,12H,4-7,11H2,(H,20,21,22)
InChIKeyGHKZLVZSZWBKNM-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.27
Rot. Bonds4

About 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile

6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile (PubChem CID 154863864) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile
PubChem CID154863864
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC Name6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(NCC2(c3cccc(Br)c3)CCOCC2)ncn1
InChIInChI=1S/C17H17BrN4O/c18-14-3-1-2-13(8-14)17(4-6-23-7-5-17)11-20-16-9-15(10-19)21-12-22-16/h1-3,8-9,12H,4-7,11H2,(H,20,21,22)
InChIKeyGHKZLVZSZWBKNM-UHFFFAOYSA-N
XLogP3.27
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile (CID 154863864) is 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile is N#Cc1cc(NCC2(c3cccc(Br)c3)CCOCC2)ncn1.
What is the InChIKey of 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile?
The InChIKey is GHKZLVZSZWBKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O/c18-14-3-1-2-13(8-14)17(4-6-23-7-5-17)11-20-16-9-15(10-19)21-12-22-16/h1-3,8-9,12H,4-7,11H2,(H,20,21,22).
What are the key properties of 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile?
6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile has a molecular weight of 373.25 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 6-[[4-(3-bromophenyl)oxan-4-yl]methylamino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 154863864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).