N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride

About N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride

N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride (PubChem CID 159210272) has the molecular formula C46H49ClF18N12O5S2 and a molecular weight of 1291.53 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name	N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride
PubChem CID	159210272
Molecular Formula	C46H49ClF18N12O5S2
Molecular Weight	1291.53 g/mol
Exact Mass	1290.28
IUPAC Name	N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride
SMILES	CCN(CC)CC.CCS(=O)(=O)C(=CN(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.Cl.[H]/N=C(\N)c1ncccn1
InChI	InChI=1S/C19H12F9N5O2S.C16H15F9N2O3S.C6H15N.C5H6N4.ClH/c1-2-36(34,35)12-9-32-15(14-29-6-3-7-30-14)33-13(12)11-5-4-10(8-31-11)16(20,21)17(22,23)18(24,25)19(26,27)28;1-4-31(29,30)11(8-27(2)3)12(28)10-6-5-9(7-26-10)13(17,18)14(19,20)15(21,22)16(23,24)25;1-4-7(5-2)6-3;6-4(7)5-8-2-1-3-9-5;/h3-9H,2H2,1H3;5-8H,4H2,1-3H3;4-6H2,1-3H3;1-3H,(H3,6,7);1H
InChIKey	ZKELHKBAZFNOLR-UHFFFAOYSA-N
XLogP	10.27
TPSA	244.82 Å²
H-Bond Donors	2
H-Bond Acceptors	16
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.53
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride?

The IUPAC name of N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride (CID 159210272) is N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride.

What is the SMILES notation for N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride?

The canonical SMILES for N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride is CCN(CC)CC.CCS(=O)(=O)C(=CN(C)C)C(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.Cl.[H]/N=C(\N)c1ncccn1.

What is the InChIKey of N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride?

The InChIKey is ZKELHKBAZFNOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9N5O2S.C16H15F9N2O3S.C6H15N.C5H6N4.ClH/c1-2-36(34,35)12-9-32-15(14-29-6-3-7-30-14)33-13(12)11-5-4-10(8-31-11)16(20,21)17(22,23)18(24,25)19(26,27)28;1-4-31(29,30)11(8-27(2)3)12(28)10-6-5-9(7-26-10)13(17,18)14(19,20)15(21,22)16(23,24)25;1-4-7(5-2)6-3;6-4(7)5-8-2-1-3-9-5;/h3-9H,2H2,1H3;5-8H,4H2,1-3H3;4-6H2,1-3H3;1-3H,(H3,6,7);1H.

What are the key properties of N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride?

Where does this data come from?

All data for N,N-diethylethanamine;3-(dimethylamino)-2-ethylsulfonyl-1-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]prop-2-en-1-one;5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine;pyrimidine-2-carboximidamide;hydrochloride is sourced from PubChem (CID 159210272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).