2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C10H17F3N4S2 — CID 154988494

IUPAC2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)S(C)(C)S
InChIInChI=1S/C10H17F3N4S2/c1-4-7(19(2,3)18)16-9-15-5-6(8(14)17-9)10(11,12)13/h5,7,18H,4H2,1-3H3,(H3,14,15,16,17)/t7-/m1/s1
InChIKeyBELYLPJFJKQVMX-SSDOTTSWSA-N
MW314.40 g/mol
LogP3.13
Rot. Bonds4

About 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 154988494) has the molecular formula C10H17F3N4S2 and a molecular weight of 314.40 g/mol. Its IUPAC name is 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID154988494
Molecular FormulaC10H17F3N4S2
Molecular Weight314.40 g/mol
Exact Mass314.08
IUPAC Name2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)S(C)(C)S
InChIInChI=1S/C10H17F3N4S2/c1-4-7(19(2,3)18)16-9-15-5-6(8(14)17-9)10(11,12)13/h5,7,18H,4H2,1-3H3,(H3,14,15,16,17)/t7-/m1/s1
InChIKeyBELYLPJFJKQVMX-SSDOTTSWSA-N
XLogP3.13
TPSA63.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 154988494) is 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC[C@H](Nc1ncc(C(F)(F)F)c(N)n1)S(C)(C)S.
What is the InChIKey of 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is BELYLPJFJKQVMX-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H17F3N4S2/c1-4-7(19(2,3)18)16-9-15-5-6(8(14)17-9)10(11,12)13/h5,7,18H,4H2,1-3H3,(H3,14,15,16,17)/t7-/m1/s1.
What are the key properties of 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 314.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R)-1-[dimethyl(sulfanyl)-λ4-sulfanyl]propyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 154988494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).