N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine

C10H14F3N5O2S — CID 106775626

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESNNc1cc(NCC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-7(3-8(17-9)18-14)15-4-6-1-2-21(19,20)5-6/h3,6H,1-2,4-5,14H2,(H2,15,16,17,18)
InChIKeyPYETUGIGMIPXPE-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.63
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106775626) has the molecular formula C10H14F3N5O2S and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106775626
Molecular FormulaC10H14F3N5O2S
Molecular Weight325.32 g/mol
Exact Mass325.08
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESNNc1cc(NCC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-7(3-8(17-9)18-14)15-4-6-1-2-21(19,20)5-6/h3,6H,1-2,4-5,14H2,(H2,15,16,17,18)
InChIKeyPYETUGIGMIPXPE-UHFFFAOYSA-N
XLogP0.63
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106775626) is N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine is NNc1cc(NCC2CCS(=O)(=O)C2)nc(C(F)(F)F)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PYETUGIGMIPXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2S/c11-10(12,13)9-16-7(3-8(17-9)18-14)15-4-6-1-2-21(19,20)5-6/h3,6H,1-2,4-5,14H2,(H2,15,16,17,18).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 325.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106775626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).