1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid

C14H21F3N4O3 — CID 118917831

IUPAC1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
SMILESCCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)O
InChIInChI=1S/C14H21F3N4O3/c1-4-11(20(2)13(22)23)9-21(5-6-24-3)12-18-7-10(8-19-12)14(15,16)17/h7-8,11H,4-6,9H2,1-3H3,(H,22,23)
InChIKeySQFQFHRQKBFWIU-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.34
Rot. Bonds8

About 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid

1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid (PubChem CID 118917831) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid.

Molecular Properties

Compound Name1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
PubChem CID118917831
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Name1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid
SMILESCCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)O
InChIInChI=1S/C14H21F3N4O3/c1-4-11(20(2)13(22)23)9-21(5-6-24-3)12-18-7-10(8-19-12)14(15,16)17/h7-8,11H,4-6,9H2,1-3H3,(H,22,23)
InChIKeySQFQFHRQKBFWIU-UHFFFAOYSA-N
XLogP2.34
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
2-Ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 70353155
Tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
CID 90405752
(2S,3R)-tert-butyl 2-methyl-3-((5-(trifluoromethyl)pyrimidin-2-yl)oxy)piperidine-1-carboxylate
CID 90405754
(2S)-1-N-(2-methoxyethyl)-2-N-methyl-1-N-[5-(trifluoromethyl)pyrimidin-2-yl]butane-1,2-diamine
CID 118928443
tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
CID 118928476
(S)-2-aminobutyl-(2-methoxyethyl)-methyl-[5-(trifluoromethyl)pyrimidin-2-yl]azanium
CID 131985575
tert-butyl N-methyl-N-[1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 131985645
tert-butyl N-methyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 131985648
tert-butyl N-methyl-N-[1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 131985680
tert-butyl N-methyl-N-[(2S)-1-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]carbamate
CID 131985682
tert-butyl N-ethyl-N-[(2S)-1-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 132022077

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid?
The IUPAC name of 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid (CID 118917831) is 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid.
What is the SMILES notation for 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid?
The canonical SMILES for 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid is CCC(CN(CCOC)c1ncc(C(F)(F)F)cn1)N(C)C(=O)O.
What is the InChIKey of 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid?
The InChIKey is SQFQFHRQKBFWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-4-11(20(2)13(22)23)9-21(5-6-24-3)12-18-7-10(8-19-12)14(15,16)17/h7-8,11H,4-6,9H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid?
1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid has a molecular weight of 350.34 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl-methylcarbamic acid is sourced from PubChem (CID 118917831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).