tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate

C10H18N4O3 — CID 146592865

IUPACtert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(CN)NC1=O
InChIInChI=1S/C10H18N4O3/c1-9(2,3)17-8(16)14-5-4-10(12,6-11)13-7(14)15/h4-5H,6,11-12H2,1-3H3,(H,13,15)
InChIKeyATDCJLZSRZPCII-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.07
Rot. Bonds1

About tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate

tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate (PubChem CID 146592865) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate
PubChem CID146592865
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Nametert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)(CN)NC1=O
InChIInChI=1S/C10H18N4O3/c1-9(2,3)17-8(16)14-5-4-10(12,6-11)13-7(14)15/h4-5H,6,11-12H2,1-3H3,(H,13,15)
InChIKeyATDCJLZSRZPCII-UHFFFAOYSA-N
XLogP0.07
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-amino-2-oxo-6-(2,2,2-trifluoroethyl)-1H-pyrimidine-3-carboxylate
CID 146592878
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CID 146592883
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tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
tert-butyl N-[1-(aminomethyl)-2,2-difluorocyclopropyl]carbamate
CID 167726383
tert-butyl 2-(2-aminoethyl)-1,3-dioxo-2,8-diazaspiro[4.5]decane-8-carboxylate
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CID 66660873
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
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CID 101100447

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate (CID 146592865) is tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate is CC(C)(C)OC(=O)N1C=CC(N)(CN)NC1=O.
What is the InChIKey of tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate?
The InChIKey is ATDCJLZSRZPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-9(2,3)17-8(16)14-5-4-10(12,6-11)13-7(14)15/h4-5H,6,11-12H2,1-3H3,(H,13,15).
What are the key properties of tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate?
tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate has a molecular weight of 242.28 g/mol, XLogP of 0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-6-(aminomethyl)-2-oxo-1H-pyrimidine-3-carboxylate is sourced from PubChem (CID 146592865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).