ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate

C22H22N4O4S — CID 66876043

IUPACethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2C3CN(S(=O)(=O)c4cccc5ccccc45)CC32)nc1
InChIInChI=1S/C22H22N4O4S/c1-2-30-21(27)15-10-23-22(24-11-15)25-20-17-12-26(13-18(17)20)31(28,29)19-9-5-7-14-6-3-4-8-16(14)19/h3-11,17-18,20H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyMYPYHTLQJBYUBB-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate

ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate (PubChem CID 66876043) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate
PubChem CID66876043
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NC2C3CN(S(=O)(=O)c4cccc5ccccc45)CC32)nc1
InChIInChI=1S/C22H22N4O4S/c1-2-30-21(27)15-10-23-22(24-11-15)25-20-17-12-26(13-18(17)20)31(28,29)19-9-5-7-14-6-3-4-8-16(14)19/h3-11,17-18,20H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyMYPYHTLQJBYUBB-UHFFFAOYSA-N
XLogP2.54
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate (CID 66876043) is ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NC2C3CN(S(=O)(=O)c4cccc5ccccc45)CC32)nc1.
What is the InChIKey of ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate?
The InChIKey is MYPYHTLQJBYUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-30-21(27)15-10-23-22(24-11-15)25-20-17-12-26(13-18(17)20)31(28,29)19-9-5-7-14-6-3-4-8-16(14)19/h3-11,17-18,20H,2,12-13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate?
ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-naphthalen-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 66876043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).