tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate

C12H17ClN4O3 — CID 153127652

IUPACtert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cc(Cl)ncn1
InChIInChI=1S/C12H17ClN4O3/c1-12(2,3)20-11(19)15-5-4-14-10(18)8-6-9(13)17-7-16-8/h6-7H,4-5H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyVWCGQNFJIHVNRQ-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.38
Rot. Bonds4

About tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate

tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate (PubChem CID 153127652) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate
PubChem CID153127652
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Nametert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1cc(Cl)ncn1
InChIInChI=1S/C12H17ClN4O3/c1-12(2,3)20-11(19)15-5-4-14-10(18)8-6-9(13)17-7-16-8/h6-7H,4-5H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyVWCGQNFJIHVNRQ-UHFFFAOYSA-N
XLogP1.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.38
H-Bond Donors ≤ 52
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 N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
tert-butyl N-[2-[2-[2-[2-(6-chloropyrimidin-4-yl)oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140799488
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl 2-(6-chloropyrimidin-4-yl)-2-iminoacetate
CID 130285532
tert-butyl N-[2-[[3-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]pyrazine-2-carbonyl]amino]ethyl]carbamate
CID 141213739
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
6-methyl-N-propylpyrimidine-4-carboxamide
CID 110847771
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
methyl 3-[[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carbonyl]amino]propanoate
CID 10027737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate (CID 153127652) is tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate?
The InChIKey is VWCGQNFJIHVNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-12(2,3)20-11(19)15-5-4-14-10(18)8-6-9(13)17-7-16-8/h6-7H,4-5H2,1-3H3,(H,14,18)(H,15,19).
What are the key properties of tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate has a molecular weight of 300.75 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-chloropyrimidine-4-carbonyl)amino]ethyl]carbamate is sourced from PubChem (CID 153127652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).