4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine

C19H21F6N5 — CID 88922831

IUPAC4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F6N5/c1-2-3-14-9-16(30-5-4-13(26)10-30)29-17(27-14)28-15-7-11(18(20,21)22)6-12(8-15)19(23,24)25/h6-9,13H,2-5,10,26H2,1H3,(H,27,28,29)/t13-/m0/s1
InChIKeyYFGLCZCPNYOLIW-ZDUSSCGKSA-N
MW433.40 g/mol
LogP4.75
Rot. Bonds5

About 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine

4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine (PubChem CID 88922831) has the molecular formula C19H21F6N5 and a molecular weight of 433.40 g/mol. Its IUPAC name is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine
PubChem CID88922831
Molecular FormulaC19H21F6N5
Molecular Weight433.40 g/mol
Exact Mass433.17
IUPAC Name4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine
SMILESCCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H21F6N5/c1-2-3-14-9-16(30-5-4-13(26)10-30)29-17(27-14)28-15-7-11(18(20,21)22)6-12(8-15)19(23,24)25/h6-9,13H,2-5,10,26H2,1H3,(H,27,28,29)/t13-/m0/s1
InChIKeyYFGLCZCPNYOLIW-ZDUSSCGKSA-N
XLogP4.75
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine (CID 88922831) is 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine is CCCc1cc(N2CC[C@H](N)C2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine?
The InChIKey is YFGLCZCPNYOLIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F6N5/c1-2-3-14-9-16(30-5-4-13(26)10-30)29-17(27-14)28-15-7-11(18(20,21)22)6-12(8-15)19(23,24)25/h6-9,13H,2-5,10,26H2,1H3,(H,27,28,29)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine?
4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine has a molecular weight of 433.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-aminopyrrolidin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]-6-propylpyrimidin-2-amine is sourced from PubChem (CID 88922831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).