tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate

C15H18Cl2N4O2S — CID 114083017

IUPACtert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C15H18Cl2N4O2S/c1-15(2,3)23-14(22)20-7-6-19-13-18-5-4-10(21-13)9-8-11(16)24-12(9)17/h4-5,8H,6-7H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyDKQKEOSPJJONPV-UHFFFAOYSA-N
MW389.31 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate (PubChem CID 114083017) has the molecular formula C15H18Cl2N4O2S and a molecular weight of 389.31 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate
PubChem CID114083017
Molecular FormulaC15H18Cl2N4O2S
Molecular Weight389.31 g/mol
Exact Mass388.05
IUPAC Nametert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C15H18Cl2N4O2S/c1-15(2,3)23-14(22)20-7-6-19-13-18-5-4-10(21-13)9-8-11(16)24-12(9)17/h4-5,8H,6-7H2,1-3H3,(H,20,22)(H,18,19,21)
InChIKeyDKQKEOSPJJONPV-UHFFFAOYSA-N
XLogP4.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl]carbamate
CID 103278680
tert-butyl N-[3-[(4-ethoxypyrimidin-2-yl)amino]propyl]carbamate
CID 114518116
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
CID 115695358
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]carbamate
CID 114518194
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[2-[(4-chloro-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 114518206
tert-butyl N-[3-[[5-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]propyl]carbamate
CID 118429513
tert-butyl N-[2-[1-(2,5-dichlorothiophen-3-yl)ethylamino]-4-methylpentyl]carbamate
CID 114082811
tert-butyl N-[2-[(7,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-2-yl)amino]ethyl]carbamate
CID 103278718
tert-butyl N-[2-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]ethyl]carbamate
CID 114518281
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate (CID 114083017) is tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nccc(-c2cc(Cl)sc2Cl)n1.
What is the InChIKey of tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate?
The InChIKey is DKQKEOSPJJONPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4O2S/c1-15(2,3)23-14(22)20-7-6-19-13-18-5-4-10(21-13)9-8-11(16)24-12(9)17/h4-5,8H,6-7H2,1-3H3,(H,20,22)(H,18,19,21).
What are the key properties of tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate has a molecular weight of 389.31 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 114083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).