ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate

C14H16BrN3O2S — CID 103915133

IUPACethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccc(Br)s2)nc1C
InChIInChI=1S/C14H16BrN3O2S/c1-3-20-13(19)11-8-17-14(18-9(11)2)16-7-6-10-4-5-12(15)21-10/h4-5,8H,3,6-7H2,1-2H3,(H,16,17,18)
InChIKeyAMROAWMTOGHFMN-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate

ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate (PubChem CID 103915133) has the molecular formula C14H16BrN3O2S and a molecular weight of 370.27 g/mol. Its IUPAC name is ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate
PubChem CID103915133
Molecular FormulaC14H16BrN3O2S
Molecular Weight370.27 g/mol
Exact Mass369.01
IUPAC Nameethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCCc2ccc(Br)s2)nc1C
InChIInChI=1S/C14H16BrN3O2S/c1-3-20-13(19)11-8-17-14(18-9(11)2)16-7-6-10-4-5-12(15)21-10/h4-5,8H,3,6-7H2,1-2H3,(H,16,17,18)
InChIKeyAMROAWMTOGHFMN-UHFFFAOYSA-N
XLogP3.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 5-amino-2-[2-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 106039784
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 4-methyl-2-[2-(6-oxo-1H-pyridin-3-yl)ethylamino]pyrimidine-5-carboxylate
CID 154763474
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012
ethyl 4-methyl-2-[[3-oxo-3-(propylamino)propyl]amino]pyrimidine-5-carboxylate
CID 83178473
4-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 106043042
ethyl 4-methyl-2-(4,4,4-trifluorobutylamino)pyrimidine-5-carboxylate
CID 83178372
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate (CID 103915133) is ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCc2ccc(Br)s2)nc1C.
What is the InChIKey of ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is AMROAWMTOGHFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2S/c1-3-20-13(19)11-8-17-14(18-9(11)2)16-7-6-10-4-5-12(15)21-10/h4-5,8H,3,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate?
ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 370.27 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5-bromothiophen-2-yl)ethylamino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 103915133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).