tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate

C17H19FN4O3 — CID 58259470

IUPACtert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
SMILESCc1cc(CN(C(=O)OC(C)(C)C)c2ncc(C=O)c(F)n2)ccn1
InChIInChI=1S/C17H19FN4O3/c1-11-7-12(5-6-19-11)9-22(16(24)25-17(2,3)4)15-20-8-13(10-23)14(18)21-15/h5-8,10H,9H2,1-4H3
InChIKeyZOJXGAYBSRXBHI-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate

tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate (PubChem CID 58259470) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
PubChem CID58259470
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Nametert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
SMILESCc1cc(CN(C(=O)OC(C)(C)C)c2ncc(C=O)c(F)n2)ccn1
InChIInChI=1S/C17H19FN4O3/c1-11-7-12(5-6-19-11)9-22(16(24)25-17(2,3)4)15-20-8-13(10-23)14(18)21-15/h5-8,10H,9H2,1-4H3
InChIKeyZOJXGAYBSRXBHI-UHFFFAOYSA-N
XLogP3.07
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-(6-methyl-3-pyridinyl)carbamate
CID 58485771
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927968
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-[4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]phenyl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[[3-(1,3-dioxolan-2-yl)-4-pyridinyl]sulfanyl]-N-[(2-methyl-4-pyridinyl)methyl]aniline;4-[4-[methyl-[(2-methyl-4-pyridinyl)methyl]amino]phenyl]sulfanylpyridine-3-carbaldehyde
CID 161491068
tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
CID 58258940
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
tert-butyl N-cyclopropyl-N-[5-(2-fluoro-4-pyridinyl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 58314259
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927969
tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
CID 21068477
tert-butyl N-(6-fluoro-5-formyl-2-pyridinyl)-N-[1-(4-fluorophenyl)ethyl]carbamate
CID 76675820
tert-butyl N-(4-fluoro-5-formyl-2-pyridinyl)carbamate
CID 142536295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate (CID 58259470) is tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate is Cc1cc(CN(C(=O)OC(C)(C)C)c2ncc(C=O)c(F)n2)ccn1.
What is the InChIKey of tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate?
The InChIKey is ZOJXGAYBSRXBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-11-7-12(5-6-19-11)9-22(16(24)25-17(2,3)4)15-20-8-13(10-23)14(18)21-15/h5-8,10H,9H2,1-4H3.
What are the key properties of tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate?
tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate has a molecular weight of 346.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58259470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).