2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C17H20F3N5O4S — CID 71578123

IUPAC2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O4S/c1-21-15-12(17(18,19)20)10-22-16(24-15)23-13-4-3-11(9-14(13)28-2)30(26,27)25-5-7-29-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyAYWCKKZCDGIQGU-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.31
Rot. Bonds6

About 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 71578123) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID71578123
Molecular FormulaC17H20F3N5O4S
Molecular Weight447.44 g/mol
Exact Mass447.12
IUPAC Name2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O4S/c1-21-15-12(17(18,19)20)10-22-16(24-15)23-13-4-3-11(9-14(13)28-2)30(26,27)25-5-7-29-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24)
InChIKeyAYWCKKZCDGIQGU-UHFFFAOYSA-N
XLogP2.31
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 71578123) is 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is AYWCKKZCDGIQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4S/c1-21-15-12(17(18,19)20)10-22-16(24-15)23-13-4-3-11(9-14(13)28-2)30(26,27)25-5-7-29-8-6-25/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 447.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71578123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).