4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

C17H20F3N5O2S — CID 164627060

IUPAC4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCC(N)CC2)n1
InChIInChI=1S/C17H20F3N5O2S/c1-28(26,27)17-24-14(22-10-4-2-9(21)3-5-10)8-15(25-17)23-11-6-12(18)16(20)13(19)7-11/h6-10H,2-5,21H2,1H3,(H2,22,23,24,25)
InChIKeyQKOBNKDHLHQDAM-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.72
Rot. Bonds5

About 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine

4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (PubChem CID 164627060) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
PubChem CID164627060
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCC(N)CC2)n1
InChIInChI=1S/C17H20F3N5O2S/c1-28(26,27)17-24-14(22-10-4-2-9(21)3-5-10)8-15(25-17)23-11-6-12(18)16(20)13(19)7-11/h6-10H,2-5,21H2,1H3,(H2,22,23,24,25)
InChIKeyQKOBNKDHLHQDAM-UHFFFAOYSA-N
XLogP2.72
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine (CID 164627060) is 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is CS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(NC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
The InChIKey is QKOBNKDHLHQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-28(26,27)17-24-14(22-10-4-2-9(21)3-5-10)8-15(25-17)23-11-6-12(18)16(20)13(19)7-11/h6-10H,2-5,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine?
4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine has a molecular weight of 415.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 164627060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).