2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile

C17H15Cl2N5 — CID 156805975

IUPAC2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1nc(N2CC3C(N)C3C2)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2N5/c1-8-14(9-3-2-4-12(18)15(9)19)13(5-20)23-17(22-8)24-6-10-11(7-24)16(10)21/h2-4,10-11,16H,6-7,21H2,1H3
InChIKeySSXNQRKKMQPZQT-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.02
Rot. Bonds2

About 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile

2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile (PubChem CID 156805975) has the molecular formula C17H15Cl2N5 and a molecular weight of 360.25 g/mol. Its IUPAC name is 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
PubChem CID156805975
Molecular FormulaC17H15Cl2N5
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
SMILESCc1nc(N2CC3C(N)C3C2)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C17H15Cl2N5/c1-8-14(9-3-2-4-12(18)15(9)19)13(5-20)23-17(22-8)24-6-10-11(7-24)16(10)21/h2-4,10-11,16H,6-7,21H2,1H3
InChIKeySSXNQRKKMQPZQT-UHFFFAOYSA-N
XLogP3.02
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile (CID 156805975) is 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile is Cc1nc(N2CC3C(N)C3C2)nc(C#N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile?
The InChIKey is SSXNQRKKMQPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5/c1-8-14(9-3-2-4-12(18)15(9)19)13(5-20)23-17(22-8)24-6-10-11(7-24)16(10)21/h2-4,10-11,16H,6-7,21H2,1H3.
What are the key properties of 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile?
2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile has a molecular weight of 360.25 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 156805975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).