acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine

C20H36N6O6 — CID 24797513

IUPACacetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Nc1nc(NC2CCCCC2)cc(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C14H24N6.3C2H4O2/c15-10-6-7-20(9-10)13-8-12(18-14(16)19-13)17-11-4-2-1-3-5-11;3*1-2(3)4/h8,10-11H,1-7,9,15H2,(H3,16,17,18,19);3*1H3,(H,3,4)/t10-;;;/m1.../s1
InChIKeyBBCFRDLLIJQRMA-FYBBWCNBSA-N
MW456.54 g/mol
LogP1.61
Rot. Bonds3

About acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine

acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine (PubChem CID 24797513) has the molecular formula C20H36N6O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine.

Molecular Properties

Compound Nameacetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine
PubChem CID24797513
Molecular FormulaC20H36N6O6
Molecular Weight456.54 g/mol
Exact Mass456.27
IUPAC Nameacetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.Nc1nc(NC2CCCCC2)cc(N2CC[C@@H](N)C2)n1
InChIInChI=1S/C14H24N6.3C2H4O2/c15-10-6-7-20(9-10)13-8-12(18-14(16)19-13)17-11-4-2-1-3-5-11;3*1-2(3)4/h8,10-11H,1-7,9,15H2,(H3,16,17,18,19);3*1H3,(H,3,4)/t10-;;;/m1.../s1
InChIKeyBBCFRDLLIJQRMA-FYBBWCNBSA-N
XLogP1.61
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The IUPAC name of acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine (CID 24797513) is acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine.
What is the SMILES notation for acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The canonical SMILES for acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine is CC(=O)O.CC(=O)O.CC(=O)O.Nc1nc(NC2CCCCC2)cc(N2CC[C@@H](N)C2)n1.
What is the InChIKey of acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine?
The InChIKey is BBCFRDLLIJQRMA-FYBBWCNBSA-N. The full InChI is InChI=1S/C14H24N6.3C2H4O2/c15-10-6-7-20(9-10)13-8-12(18-14(16)19-13)17-11-4-2-1-3-5-11;3*1-2(3)4/h8,10-11H,1-7,9,15H2,(H3,16,17,18,19);3*1H3,(H,3,4)/t10-;;;/m1.../s1.
What are the key properties of acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine?
acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine has a molecular weight of 456.54 g/mol, XLogP of 1.61, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-cyclohexylpyrimidine-2,4-diamine is sourced from PubChem (CID 24797513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).