tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate

C12H15ClN4O2 — CID 167297723

IUPACtert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate
SMILES[H]/N=C/C(=C)N(C(=O)OC(C)(C)C)c1ccnc(Cl)n1
InChIInChI=1S/C12H15ClN4O2/c1-8(7-14)17(11(18)19-12(2,3)4)9-5-6-15-10(13)16-9/h5-7,14H,1H2,2-4H3/b14-7+
InChIKeyDLDFQKBUBLZWMR-VGOFMYFVSA-N
MW282.73 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate

tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate (PubChem CID 167297723) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate
PubChem CID167297723
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Nametert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate
SMILES[H]/N=C/C(=C)N(C(=O)OC(C)(C)C)c1ccnc(Cl)n1
InChIInChI=1S/C12H15ClN4O2/c1-8(7-14)17(11(18)19-12(2,3)4)9-5-6-15-10(13)16-9/h5-7,14H,1H2,2-4H3/b14-7+
InChIKeyDLDFQKBUBLZWMR-VGOFMYFVSA-N
XLogP3.03
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142721523
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl N-(2-chloropyrimidin-4-yl)-N-[3-methanimidoyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 137381847
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-(4-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73425289
tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
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tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 5-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoroindazole-1-carboxylate
CID 90095744
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
CID 139474967
tert-butyl N-[2-chloro-6-(4-methylanilino)pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate (CID 167297723) is tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate is [H]/N=C/C(=C)N(C(=O)OC(C)(C)C)c1ccnc(Cl)n1.
What is the InChIKey of tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate?
The InChIKey is DLDFQKBUBLZWMR-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-8(7-14)17(11(18)19-12(2,3)4)9-5-6-15-10(13)16-9/h5-7,14H,1H2,2-4H3/b14-7+.
What are the key properties of tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate?
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate has a molecular weight of 282.73 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate is sourced from PubChem (CID 167297723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).