4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

C18H25Cl2F3N6 — CID 121332354

IUPAC4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C18H23F3N6.2ClH/c1-2-3-12-9-16(27-7-6-11(22)10-27)26-17(24-12)25-13-4-5-15(23)14(8-13)18(19,20)21;;/h4-5,8-9,11H,2-3,6-7,10,22-23H2,1H3,(H,24,25,26);2*1H/t11-;;/m0../s1
InChIKeyYIQGGYPZHCTHDK-IDMXKUIJSA-N
MW453.34 g/mol
LogP4.15
Rot. Bonds5

About 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride

4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (PubChem CID 121332354) has the molecular formula C18H25Cl2F3N6 and a molecular weight of 453.34 g/mol. Its IUPAC name is 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
PubChem CID121332354
Molecular FormulaC18H25Cl2F3N6
Molecular Weight453.34 g/mol
Exact Mass452.15
IUPAC Name4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl
InChIInChI=1S/C18H23F3N6.2ClH/c1-2-3-12-9-16(27-7-6-11(22)10-27)26-17(24-12)25-13-4-5-15(23)14(8-13)18(19,20)21;;/h4-5,8-9,11H,2-3,6-7,10,22-23H2,1H3,(H,24,25,26);2*1H/t11-;;/m0../s1
InChIKeyYIQGGYPZHCTHDK-IDMXKUIJSA-N
XLogP4.15
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride (CID 121332354) is 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is CCCc1cc(N2CC[C@H](N)C2)nc(Nc2ccc(N)c(C(F)(F)F)c2)n1.Cl.Cl.
What is the InChIKey of 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
The InChIKey is YIQGGYPZHCTHDK-IDMXKUIJSA-N. The full InChI is InChI=1S/C18H23F3N6.2ClH/c1-2-3-12-9-16(27-7-6-11(22)10-27)26-17(24-12)25-13-4-5-15(23)14(8-13)18(19,20)21;;/h4-5,8-9,11H,2-3,6-7,10,22-23H2,1H3,(H,24,25,26);2*1H/t11-;;/m0../s1.
What are the key properties of 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride?
4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride has a molecular weight of 453.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-2-(trifluoromethyl)benzene-1,4-diamine;dihydrochloride is sourced from PubChem (CID 121332354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).