2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid

C14H18F3N3O5 — CID 167776902

IUPAC2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC[C@@H]2CCC[C@H]2O)ncc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c1-7-9(11(17)18)6-14-12(15-7)13-5-8-3-2-4-10(8)16;3-2(4,5)1(6)7/h6,8,10,16H,2-5H2,1H3,(H,17,18)(H,13,14,15);(H,6,7)/t8-,10+;/m0./s1
InChIKeyCTQZZQJGYWORIW-KXNXZCPBSA-N
MW365.31 g/mol
LogP1.69
Rot. Bonds4

About 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid

2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167776902) has the molecular formula C14H18F3N3O5 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167776902
Molecular FormulaC14H18F3N3O5
Molecular Weight365.31 g/mol
Exact Mass365.12
IUPAC Name2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc(NC[C@@H]2CCC[C@H]2O)ncc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O3.C2HF3O2/c1-7-9(11(17)18)6-14-12(15-7)13-5-8-3-2-4-10(8)16;3-2(4,5)1(6)7/h6,8,10,16H,2-5H2,1H3,(H,17,18)(H,13,14,15);(H,6,7)/t8-,10+;/m0./s1
InChIKeyCTQZZQJGYWORIW-KXNXZCPBSA-N
XLogP1.69
TPSA132.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167776902) is 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc(NC[C@@H]2CCC[C@H]2O)ncc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CTQZZQJGYWORIW-KXNXZCPBSA-N. The full InChI is InChI=1S/C12H17N3O3.C2HF3O2/c1-7-9(11(17)18)6-14-12(15-7)13-5-8-3-2-4-10(8)16;3-2(4,5)1(6)7/h6,8,10,16H,2-5H2,1H3,(H,17,18)(H,13,14,15);(H,6,7)/t8-,10+;/m0./s1.
What are the key properties of 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid?
2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 365.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]-4-methylpyrimidine-5-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167776902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).