5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

C14H17BrN4S — CID 80809068

IUPAC5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(N(Cc2cccs2)C2CC2)n1
InChIInChI=1S/C14H17BrN4S/c1-2-16-14-17-8-12(15)13(18-14)19(10-5-6-10)9-11-4-3-7-20-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17,18)
InChIKeyJIWRYOFZPWRFBI-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.90
Rot. Bonds6

About 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80809068) has the molecular formula C14H17BrN4S and a molecular weight of 353.29 g/mol. Its IUPAC name is 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80809068
Molecular FormulaC14H17BrN4S
Molecular Weight353.29 g/mol
Exact Mass352.04
IUPAC Name5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(N(Cc2cccs2)C2CC2)n1
InChIInChI=1S/C14H17BrN4S/c1-2-16-14-17-8-12(15)13(18-14)19(10-5-6-10)9-11-4-3-7-20-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17,18)
InChIKeyJIWRYOFZPWRFBI-UHFFFAOYSA-N
XLogP3.90
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-cyclopropyl-2-N-ethyl-5-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80808866
5-bromo-4-N-cyclopropyl-2-N,4-N-diethylpyrimidine-2,4-diamine
CID 80775626
5-bromo-4-N-cyclopropyl-4-N-(cyclopropylmethyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80845128
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80781911
5-bromo-4-N-cyclopropyl-4-N-(furan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80790008
3-bromo-5-chloro-N-cyclopropyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 114836834
5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80782012
5-bromo-2-N-methyl-4-N-propan-2-yl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80809500
N-cyclopropyl-5-(ethylaminomethyl)-3-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 80631053
4-N-cyclopropyl-5-methyl-6-N-propyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80778927
5-bromo-4-N-cycloheptyl-2-N-ethyl-4-N-methylpyrimidine-2,4-diamine
CID 80789656
5-bromo-2-hydrazinyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80895899

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (CID 80809068) is 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is CCNc1ncc(Br)c(N(Cc2cccs2)C2CC2)n1.
What is the InChIKey of 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is JIWRYOFZPWRFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4S/c1-2-16-14-17-8-12(15)13(18-14)19(10-5-6-10)9-11-4-3-7-20-11/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 353.29 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80809068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).