3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

C18H23F3N6 — CID 118389784

IUPAC3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H23F3N6/c1-2-3-14-9-16(27-5-4-12(22)10-27)26-17(24-14)25-15-7-11(18(19,20)21)6-13(23)8-15/h6-9,12H,2-5,10,22-23H2,1H3,(H,24,25,26)/t12-/m0/s1
InChIKeySWUSCYNPYFHBAH-LBPRGKRZSA-N
MW380.42 g/mol
LogP3.31
Rot. Bonds5

About 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine

3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 118389784) has the molecular formula C18H23F3N6 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID118389784
Molecular FormulaC18H23F3N6
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC Name3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H23F3N6/c1-2-3-14-9-16(27-5-4-12(22)10-27)26-17(24-14)25-15-7-11(18(19,20)21)6-13(23)8-15/h6-9,12H,2-5,10,22-23H2,1H3,(H,24,25,26)/t12-/m0/s1
InChIKeySWUSCYNPYFHBAH-LBPRGKRZSA-N
XLogP3.31
TPSA93.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.31
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 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 118389784) is 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(N)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is SWUSCYNPYFHBAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23F3N6/c1-2-3-14-9-16(27-5-4-12(22)10-27)26-17(24-14)25-15-7-11(18(19,20)21)6-13(23)8-15/h6-9,12H,2-5,10,22-23H2,1H3,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 380.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(3S)-3-aminopyrrolidin-1-yl]-6-propylpyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 118389784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).