[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid

C19H19BrN4O3S — CID 135381005

IUPAC[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid
SMILESCCOc1cc(-c2nccc(NCCc3ccc(Br)cc3)n2)sc1NC(=O)O
InChIInChI=1S/C19H19BrN4O3S/c1-2-27-14-11-15(28-18(14)24-19(25)26)17-22-10-8-16(23-17)21-9-7-12-3-5-13(20)6-4-12/h3-6,8,10-11,24H,2,7,9H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyQIRZGZNCMCZMCS-UHFFFAOYSA-N
MW463.36 g/mol
LogP5.11
Rot. Bonds8

About [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid

[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid (PubChem CID 135381005) has the molecular formula C19H19BrN4O3S and a molecular weight of 463.36 g/mol. Its IUPAC name is [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid
PubChem CID135381005
Molecular FormulaC19H19BrN4O3S
Molecular Weight463.36 g/mol
Exact Mass462.04
IUPAC Name[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid
SMILESCCOc1cc(-c2nccc(NCCc3ccc(Br)cc3)n2)sc1NC(=O)O
InChIInChI=1S/C19H19BrN4O3S/c1-2-27-14-11-15(28-18(14)24-19(25)26)17-22-10-8-16(23-17)21-9-7-12-3-5-13(20)6-4-12/h3-6,8,10-11,24H,2,7,9H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyQIRZGZNCMCZMCS-UHFFFAOYSA-N
XLogP5.11
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid?
The IUPAC name of [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid (CID 135381005) is [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid.
What is the SMILES notation for [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid?
The canonical SMILES for [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid is CCOc1cc(-c2nccc(NCCc3ccc(Br)cc3)n2)sc1NC(=O)O.
What is the InChIKey of [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid?
The InChIKey is QIRZGZNCMCZMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3S/c1-2-27-14-11-15(28-18(14)24-19(25)26)17-22-10-8-16(23-17)21-9-7-12-3-5-13(20)6-4-12/h3-6,8,10-11,24H,2,7,9H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid?
[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid has a molecular weight of 463.36 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid is sourced from PubChem (CID 135381005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).