[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

C15H19F3N4O — CID 124588818

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)N1CC[C@H](N)C1)CC2
InChIInChI=1S/C15H19F3N4O/c1-8-20-12-3-2-9(14(23)22-5-4-10(19)7-22)6-11(12)13(21-8)15(16,17)18/h9-10H,2-7,19H2,1H3/t9-,10-/m0/s1
InChIKeyKDUPEIKLIWZUOZ-UWVGGRQHSA-N
MW328.34 g/mol
LogP1.47
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (PubChem CID 124588818) has the molecular formula C15H19F3N4O and a molecular weight of 328.34 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
PubChem CID124588818
Molecular FormulaC15H19F3N4O
Molecular Weight328.34 g/mol
Exact Mass328.15
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone
SMILESCc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)N1CC[C@H](N)C1)CC2
InChIInChI=1S/C15H19F3N4O/c1-8-20-12-3-2-9(14(23)22-5-4-10(19)7-22)6-11(12)13(21-8)15(16,17)18/h9-10H,2-7,19H2,1H3/t9-,10-/m0/s1
InChIKeyKDUPEIKLIWZUOZ-UWVGGRQHSA-N
XLogP1.47
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone (CID 124588818) is [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is Cc1nc2c(c(C(F)(F)F)n1)C[C@@H](C(=O)N1CC[C@H](N)C1)CC2.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
The InChIKey is KDUPEIKLIWZUOZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H19F3N4O/c1-8-20-12-3-2-9(14(23)22-5-4-10(19)7-22)6-11(12)13(21-8)15(16,17)18/h9-10H,2-7,19H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone has a molecular weight of 328.34 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[(6S)-2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methanone is sourced from PubChem (CID 124588818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).