tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate

C13H22F3N5O2 — CID 172838508

IUPACtert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
SMILES[H]/N=C1\C=C(C(F)(F)F)NC(N)N1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3N5O2/c1-12(2,3)23-11(22)19-5-4-6-21-9(17)7-8(13(14,15)16)20-10(21)18/h7,10,17,20H,4-6,18H2,1-3H3,(H,19,22)/b17-9+
InChIKeyCLJHZSXSDNBHTH-RQZCQDPDSA-N
MW337.35 g/mol
LogP1.47
Rot. Bonds4

About tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate

tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate (PubChem CID 172838508) has the molecular formula C13H22F3N5O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
PubChem CID172838508
Molecular FormulaC13H22F3N5O2
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate
SMILES[H]/N=C1\C=C(C(F)(F)F)NC(N)N1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3N5O2/c1-12(2,3)23-11(22)19-5-4-6-21-9(17)7-8(13(14,15)16)20-10(21)18/h7,10,17,20H,4-6,18H2,1-3H3,(H,19,22)/b17-9+
InChIKeyCLJHZSXSDNBHTH-RQZCQDPDSA-N
XLogP1.47
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
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tert-butyl N-[3-(4-amino-2-oxopyrrolidin-1-yl)propyl]carbamate
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tert-butyl N-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]carbamate
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tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
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tert-butyl N-[4-(5-imino-2-oxocyclohex-3-en-1-yl)butyl]carbamate
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tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate (CID 172838508) is tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate is [H]/N=C1\C=C(C(F)(F)F)NC(N)N1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate?
The InChIKey is CLJHZSXSDNBHTH-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H22F3N5O2/c1-12(2,3)23-11(22)19-5-4-6-21-9(17)7-8(13(14,15)16)20-10(21)18/h7,10,17,20H,4-6,18H2,1-3H3,(H,19,22)/b17-9+.
What are the key properties of tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate?
tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate has a molecular weight of 337.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-amino-4-imino-6-(trifluoromethyl)-1,2-dihydropyrimidin-3-yl]propyl]carbamate is sourced from PubChem (CID 172838508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).