tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

C13H22N4O4 — CID 136977510

IUPACtert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCOc1c(NCCCNC(=O)OC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(19)15-7-5-6-14-10-9(20-4)11(18)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H2,14,16,17,18)
InChIKeyAKAQCOVHZMZMAD-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.11
Rot. Bonds6

About tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 136977510) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID136977510
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nametert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCOc1c(NCCCNC(=O)OC(C)(C)C)nc[nH]c1=O
InChIInChI=1S/C13H22N4O4/c1-13(2,3)21-12(19)15-7-5-6-14-10-9(20-4)11(18)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H2,14,16,17,18)
InChIKeyAKAQCOVHZMZMAD-UHFFFAOYSA-N
XLogP1.11
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 137003215
5-methoxy-4-[(2-methoxy-2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 136976940
tert-butyl N-[3-[(3-methoxy-2-pyridinyl)amino]propyl]carbamate
CID 114518163
tert-butyl N-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]propyl]carbamate
CID 107241182
3-[2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]benzoic acid
CID 136958923
4-[(3-amino-4-methoxybutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 137011790
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-5-methoxy-1H-pyrimidin-6-one
CID 136864256
4-[(2-amino-2-ethylbutyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136978906
2-[2-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]methyl]phenyl]acetic acid
CID 136959393
5-methoxy-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-1H-pyrimidin-6-one
CID 136975974
N-ethyl-2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]-N-methylacetamide
CID 136870165
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate (CID 136977510) is tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is COc1c(NCCCNC(=O)OC(C)(C)C)nc[nH]c1=O.
What is the InChIKey of tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is AKAQCOVHZMZMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-13(2,3)21-12(19)15-7-5-6-14-10-9(20-4)11(18)17-8-16-10/h8H,5-7H2,1-4H3,(H,15,19)(H2,14,16,17,18).
What are the key properties of tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 298.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 136977510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).