5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

C14H19ClN4S — CID 80854706

IUPAC5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCc2sccc2CC)n1
InChIInChI=1S/C14H19ClN4S/c1-3-6-16-14-18-8-11(15)13(19-14)17-9-12-10(4-2)5-7-20-12/h5,7-8H,3-4,6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyOYJNRTFZOLGZLE-UHFFFAOYSA-N
MW310.85 g/mol
LogP4.19
Rot. Bonds7

About 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine

5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (PubChem CID 80854706) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
PubChem CID80854706
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc(Cl)c(NCc2sccc2CC)n1
InChIInChI=1S/C14H19ClN4S/c1-3-6-16-14-18-8-11(15)13(19-14)17-9-12-10(4-2)5-7-20-12/h5,7-8H,3-4,6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyOYJNRTFZOLGZLE-UHFFFAOYSA-N
XLogP4.19
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-N-[(2-chlorophenyl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80786539
2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
CID 114043903
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239
5-chloro-4-N-[(5-methylpyrazin-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80824616
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
3-bromo-5-chloro-N-[(3-ethylthiophen-2-yl)methyl]pyridin-2-amine
CID 114836004
5-chloro-4-N-(2-methoxyethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80765635
methyl 2-[[5-chloro-2-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80777905
5-chloro-4-N-[(1-methylpyrazol-4-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80816474
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
5-chloro-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80771359
5-chloro-4-N-(3-ethylpentan-3-yl)-2-N-propylpyrimidine-2,4-diamine
CID 80841619

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine (CID 80854706) is 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc(Cl)c(NCc2sccc2CC)n1.
What is the InChIKey of 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is OYJNRTFZOLGZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-3-6-16-14-18-8-11(15)13(19-14)17-9-12-10(4-2)5-7-20-12/h5,7-8H,3-4,6,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine?
5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 310.85 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 80854706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).