2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane

C21H27F3N6O2 — CID 158921078

IUPAC2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
SMILESC.CCOc1nc(N)nc(N[C@@H](CCCN)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H23F3N6O2.CH4/c1-2-31-18-14(11-25)17(28-19(26)29-18)27-15(7-4-8-24)16(30)10-12-5-3-6-13(9-12)20(21,22)23;/h3,5-6,9,15H,2,4,7-8,10,24H2,1H3,(H3,26,27,28,29);1H4/t15-;/m0./s1
InChIKeyJHVNOBLHJJIOJW-RSAXXLAASA-N
MW452.48 g/mol
LogP3.32
Rot. Bonds10

About 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane

2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane (PubChem CID 158921078) has the molecular formula C21H27F3N6O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane.

Molecular Properties

Compound Name2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
PubChem CID158921078
Molecular FormulaC21H27F3N6O2
Molecular Weight452.48 g/mol
Exact Mass452.21
IUPAC Name2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
SMILESC.CCOc1nc(N)nc(N[C@@H](CCCN)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H23F3N6O2.CH4/c1-2-31-18-14(11-25)17(28-19(26)29-18)27-15(7-4-8-24)16(30)10-12-5-3-6-13(9-12)20(21,22)23;/h3,5-6,9,15H,2,4,7-8,10,24H2,1H3,(H3,26,27,28,29);1H4/t15-;/m0./s1
InChIKeyJHVNOBLHJJIOJW-RSAXXLAASA-N
XLogP3.32
TPSA139.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 58119148
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
N-(4-amino-5-cyano-6-ethoxy-2-pyridinyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 11653462
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-3-hydroxypropanamide
CID 91333584
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane?
The IUPAC name of 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane (CID 158921078) is 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane.
What is the SMILES notation for 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane?
The canonical SMILES for 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane is C.CCOc1nc(N)nc(N[C@@H](CCCN)C(=O)Cc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane?
The InChIKey is JHVNOBLHJJIOJW-RSAXXLAASA-N. The full InChI is InChI=1S/C20H23F3N6O2.CH4/c1-2-31-18-14(11-25)17(28-19(26)29-18)27-15(7-4-8-24)16(30)10-12-5-3-6-13(9-12)20(21,22)23;/h3,5-6,9,15H,2,4,7-8,10,24H2,1H3,(H3,26,27,28,29);1H4/t15-;/m0./s1.
What are the key properties of 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane?
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane has a molecular weight of 452.48 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane is sourced from PubChem (CID 158921078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).