2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride

C11H17ClF3N5O2 — CID 120990407

IUPAC2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H16F3N5O2.ClH/c1-21-6-7(15)9(20)16-4-5-18-10-17-3-2-8(19-10)11(12,13)14;/h2-3,7H,4-6,15H2,1H3,(H,16,20)(H,17,18,19);1H
InChIKeyKLOCANIWFAPAAG-UHFFFAOYSA-N
MW343.74 g/mol
LogP0.42
Rot. Bonds7

About 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride

2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride (PubChem CID 120990407) has the molecular formula C11H17ClF3N5O2 and a molecular weight of 343.74 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
PubChem CID120990407
Molecular FormulaC11H17ClF3N5O2
Molecular Weight343.74 g/mol
Exact Mass343.10
IUPAC Name2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl
InChIInChI=1S/C11H16F3N5O2.ClH/c1-21-6-7(15)9(20)16-4-5-18-10-17-3-2-8(19-10)11(12,13)14;/h2-3,7H,4-6,15H2,1H3,(H,16,20)(H,17,18,19);1H
InChIKeyKLOCANIWFAPAAG-UHFFFAOYSA-N
XLogP0.42
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.74
LogP ≤ 50.42
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 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride (CID 120990407) is 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride is COCC(N)C(=O)NCCNc1nccc(C(F)(F)F)n1.Cl.
What is the InChIKey of 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The InChIKey is KLOCANIWFAPAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2.ClH/c1-21-6-7(15)9(20)16-4-5-18-10-17-3-2-8(19-10)11(12,13)14;/h2-3,7H,4-6,15H2,1H3,(H,16,20)(H,17,18,19);1H.
What are the key properties of 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride has a molecular weight of 343.74 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride is sourced from PubChem (CID 120990407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).