formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H27F3N6O5S — CID 68580241

IUPACformic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNCCN(C)c1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ncc1C(F)(F)F.O=CO
InChIInChI=1S/C19H25F3N6O3S.CH2O2/c1-23-7-8-27(2)17-16(19(20,21)22)13-24-18(26-17)25-14-3-5-15(6-4-14)32(29,30)28-9-11-31-12-10-28;2-1-3/h3-6,13,23H,7-12H2,1-2H3,(H,24,25,26);1H,(H,2,3)
InChIKeyWZOUNSNYQHIZTA-UHFFFAOYSA-N
MW520.53 g/mol
LogP1.62
Rot. Bonds8

About formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 68580241) has the molecular formula C20H27F3N6O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameformic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID68580241
Molecular FormulaC20H27F3N6O5S
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Nameformic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNCCN(C)c1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ncc1C(F)(F)F.O=CO
InChIInChI=1S/C19H25F3N6O3S.CH2O2/c1-23-7-8-27(2)17-16(19(20,21)22)13-24-18(26-17)25-14-3-5-15(6-4-14)32(29,30)28-9-11-31-12-10-28;2-1-3/h3-6,13,23H,7-12H2,1-2H3,(H,24,25,26);1H,(H,2,3)
InChIKeyWZOUNSNYQHIZTA-UHFFFAOYSA-N
XLogP1.62
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-N-(3,4-dichlorophenyl)-4-N-(3-dimethylarsanylpropyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 87311193
1-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-methylamino]ethyl]pyrrolidin-2-one
CID 21080317
N-[2-[methyl-[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 11604692
CID 89260405
CID 89260405
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210800
4-amino-3-(2,6-dichlorophenyl)-7-(4-morpholin-4-ylsulfonylanilino)pyrimido[4,5-d]pyrimidin-2-one
CID 58455491
2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-(4-morpholin-4-ylsulfonylanilino)pyrimidine-5-carboxamide
CID 59199881
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998
N-(4-methylphenyl)-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 5268105
2-(4-morpholin-4-ylsulfonylanilino)-6-prop-2-enyl-8-thiophen-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 89388381
4-morpholin-4-ylsulfonyl-2-(trifluoromethyl)aniline
CID 3619797
N-[3-(methylamino)propyl]-4-morpholin-4-ylsulfonylbenzenesulfonamide;hydrochloride
CID 119964630

Frequently Asked Questions

What is the IUPAC name of formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 68580241) is formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNCCN(C)c1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ncc1C(F)(F)F.O=CO.
What is the InChIKey of formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WZOUNSNYQHIZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O3S.CH2O2/c1-23-7-8-27(2)17-16(19(20,21)22)13-24-18(26-17)25-14-3-5-15(6-4-14)32(29,30)28-9-11-31-12-10-28;2-1-3/h3-6,13,23H,7-12H2,1-2H3,(H,24,25,26);1H,(H,2,3).
What are the key properties of formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 520.53 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-N-methyl-4-N-[2-(methylamino)ethyl]-2-N-(4-morpholin-4-ylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68580241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).