6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine

C12H19F3N6 — CID 67156940

IUPAC6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(NCCC(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C12H19F3N6/c1-17-8-2-5-21(7-8)10-6-9(19-11(16)20-10)18-4-3-12(13,14)15/h6,8,17H,2-5,7H2,1H3,(H3,16,18,19,20)/t8-/m1/s1
InChIKeyBTWPFGOEIRFRGA-MRVPVSSYSA-N
MW304.32 g/mol
LogP1.22
Rot. Bonds5

About 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine

6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine (PubChem CID 67156940) has the molecular formula C12H19F3N6 and a molecular weight of 304.32 g/mol. Its IUPAC name is 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
PubChem CID67156940
Molecular FormulaC12H19F3N6
Molecular Weight304.32 g/mol
Exact Mass304.16
IUPAC Name6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine
SMILESCN[C@@H]1CCN(c2cc(NCCC(F)(F)F)nc(N)n2)C1
InChIInChI=1S/C12H19F3N6/c1-17-8-2-5-21(7-8)10-6-9(19-11(16)20-10)18-4-3-12(13,14)15/h6,8,17H,2-5,7H2,1H3,(H3,16,18,19,20)/t8-/m1/s1
InChIKeyBTWPFGOEIRFRGA-MRVPVSSYSA-N
XLogP1.22
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine (CID 67156940) is 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine is CN[C@@H]1CCN(c2cc(NCCC(F)(F)F)nc(N)n2)C1.
What is the InChIKey of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine?
The InChIKey is BTWPFGOEIRFRGA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19F3N6/c1-17-8-2-5-21(7-8)10-6-9(19-11(16)20-10)18-4-3-12(13,14)15/h6,8,17H,2-5,7H2,1H3,(H3,16,18,19,20)/t8-/m1/s1.
What are the key properties of 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine?
6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine has a molecular weight of 304.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67156940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).