6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine

C11H14F5N5O — CID 137381110

IUPAC6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine
SMILESC[C@H](Oc1nc(N)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C11H14F5N5O/c1-5(11(14,15)16)22-9-19-7(18)6(17)8(20-9)21-3-2-10(12,13)4-21/h5H,2-4,17H2,1H3,(H2,18,19,20)/t5-/m0/s1
InChIKeyMGOGASRTMUTICF-YFKPBYRVSA-N
MW327.26 g/mol
LogP1.82
Rot. Bonds3

About 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine

6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine (PubChem CID 137381110) has the molecular formula C11H14F5N5O and a molecular weight of 327.26 g/mol. Its IUPAC name is 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine
PubChem CID137381110
Molecular FormulaC11H14F5N5O
Molecular Weight327.26 g/mol
Exact Mass327.11
IUPAC Name6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine
SMILESC[C@H](Oc1nc(N)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F
InChIInChI=1S/C11H14F5N5O/c1-5(11(14,15)16)22-9-19-7(18)6(17)8(20-9)21-3-2-10(12,13)4-21/h5H,2-4,17H2,1H3,(H2,18,19,20)/t5-/m0/s1
InChIKeyMGOGASRTMUTICF-YFKPBYRVSA-N
XLogP1.82
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine?
The IUPAC name of 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine (CID 137381110) is 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine is C[C@H](Oc1nc(N)c(N)c(N2CCC(F)(F)C2)n1)C(F)(F)F.
What is the InChIKey of 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine?
The InChIKey is MGOGASRTMUTICF-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H14F5N5O/c1-5(11(14,15)16)22-9-19-7(18)6(17)8(20-9)21-3-2-10(12,13)4-21/h5H,2-4,17H2,1H3,(H2,18,19,20)/t5-/m0/s1.
What are the key properties of 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine?
6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine has a molecular weight of 327.26 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropyrrolidin-1-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyrimidine-4,5-diamine is sourced from PubChem (CID 137381110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).