tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate

C14H18N4O3 — CID 146592883

IUPACtert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(c2cccnc2)NC1=O
InChIInChI=1S/C14H18N4O3/c1-13(2,3)21-12(20)18-8-6-14(15,17-11(18)19)10-5-4-7-16-9-10/h4-9H,15H2,1-3H3,(H,17,19)
InChIKeyVWCPPINVEGFWJR-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.67
Rot. Bonds1

About tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate

tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate (PubChem CID 146592883) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate
PubChem CID146592883
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(c2cccnc2)NC1=O
InChIInChI=1S/C14H18N4O3/c1-13(2,3)21-12(20)18-8-6-14(15,17-11(18)19)10-5-4-7-16-9-10/h4-9H,15H2,1-3H3,(H,17,19)
InChIKeyVWCPPINVEGFWJR-UHFFFAOYSA-N
XLogP1.67
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate
CID 146592865
tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate
CID 146592878
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
tert-butyl (1R,6R)-6-pyridin-3-yl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124848069
tert-butyl 3-oxo-4-pyridin-3-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 58629663
tert-butyl 4-hydroxy-4-[(E)-2-pyridin-3-ylethenyl]piperidine-1-carboxylate
CID 58393206
tert-butyl piperidine-1-carboxylate;pyridin-3-amine
CID 172593579
tert-butyl 3-amino-3-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 83694151
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate (CID 146592883) is tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1C=CC(N)(c2cccnc2)NC1=O.
What is the InChIKey of tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate?
The InChIKey is VWCPPINVEGFWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-13(2,3)21-12(20)18-8-6-14(15,17-11(18)19)10-5-4-7-16-9-10/h4-9H,15H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate?
tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-oxo-6-pyridin-3-yl-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 146592883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).