tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate

C15H26N4O3 — CID 136900907

IUPACtert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)c1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C15H26N4O3/c1-10(2)13-18-11(9-12(20)19-13)16-7-6-8-17-14(21)22-15(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,21)(H2,16,18,19,20)
InChIKeyIFKIFYOXUUCRTR-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.22
Rot. Bonds6

About tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate

tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate (PubChem CID 136900907) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
PubChem CID136900907
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Nametert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
SMILESCC(C)c1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1
InChIInChI=1S/C15H26N4O3/c1-10(2)13-18-11(9-12(20)19-13)16-7-6-8-17-14(21)22-15(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,21)(H2,16,18,19,20)
InChIKeyIFKIFYOXUUCRTR-UHFFFAOYSA-N
XLogP2.22
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-[4-hydroxy-6-(2,2,2-trifluoroacetamido)pyrimidin-2-yl]azetidine-1-carboxylate
CID 165927423
tert-butyl N-[1-(4-amino-6-oxo-1H-pyrimidin-2-yl)-2-methylpropyl]carbamate
CID 136148291
tert-butyl N-[2-(5-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]carbamate
CID 83669623
tert-butyl N-[2-[5-(aminomethyl)-6-oxo-1H-pyrimidin-2-yl]ethyl]carbamate
CID 83672007
tert-Butyl 3-(4-amino-6-hydroxypyrimidin-2-yl)azetidine-1-carboxylate
CID 136575906
N,2,2-trimethyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 136843234
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136857368
tert-butyl N-[3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136900906
2-ethyl-4-[methyl-[2-methyl-3-(methylamino)propyl]amino]-1H-pyrimidin-6-one
CID 136914203
N-methyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 136914213
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N,2-dimethylpropanamide
CID 136914216
N,2-dimethyl-3-[methyl-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 136914218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate (CID 136900907) is tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate is CC(C)c1nc(NCCCNC(=O)OC(C)(C)C)cc(=O)[nH]1.
What is the InChIKey of tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate?
The InChIKey is IFKIFYOXUUCRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-10(2)13-18-11(9-12(20)19-13)16-7-6-8-17-14(21)22-15(3,4)5/h9-10H,6-8H2,1-5H3,(H,17,21)(H2,16,18,19,20).
What are the key properties of tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 136900907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).