(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H20F3N5O2 — CID 122063665

IUPAC(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H20F3N5O2/c1-2-3-4-19-10-5-11(21-13(18)20-10)22-6-8(12(23)24)9(7-22)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,23,24)(H3,18,19,20,21)/t8-,9-/m1/s1
InChIKeyMMSWLZTVOJLZON-RKDXNWHRSA-N
MW347.34 g/mol
LogP1.97
Rot. Bonds6

About (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063665) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063665
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(N)n1
InChIInChI=1S/C14H20F3N5O2/c1-2-3-4-19-10-5-11(21-13(18)20-10)22-6-8(12(23)24)9(7-22)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,23,24)(H3,18,19,20,21)/t8-,9-/m1/s1
InChIKeyMMSWLZTVOJLZON-RKDXNWHRSA-N
XLogP1.97
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063665) is (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCNc1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nc(N)n1.
What is the InChIKey of (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MMSWLZTVOJLZON-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-2-3-4-19-10-5-11(21-13(18)20-10)22-6-8(12(23)24)9(7-22)14(15,16)17/h5,8-9H,2-4,6-7H2,1H3,(H,23,24)(H3,18,19,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-amino-6-(butylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).