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

C11H13ClN4S — CID 114043903

IUPAC2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
SMILESCCc1ccsc1CNc1nc(Cl)ncc1N
InChIInChI=1S/C11H13ClN4S/c1-2-7-3-4-17-9(7)6-14-10-8(13)5-15-11(12)16-10/h3-5H,2,6,13H2,1H3,(H,14,15,16)
InChIKeySFOZMJQLJDEGFR-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.95
Rot. Bonds4

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

2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine (PubChem CID 114043903) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
PubChem CID114043903
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine
SMILESCCc1ccsc1CNc1nc(Cl)ncc1N
InChIInChI=1S/C11H13ClN4S/c1-2-7-3-4-17-9(7)6-14-10-8(13)5-15-11(12)16-10/h3-5H,2,6,13H2,1H3,(H,14,15,16)
InChIKeySFOZMJQLJDEGFR-UHFFFAOYSA-N
XLogP2.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-chloro-N-[(3-ethylthiophen-2-yl)methyl]pyridin-2-amine
CID 114836004
5-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]-2-N-propylpyrimidine-2,4-diamine
CID 80854706
2-N-[(3-ethylthiophen-2-yl)methyl]pyrazine-2,5-diamine
CID 80652752
3-chloro-2-[(3-ethylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
CID 107062834
6-N-ethyl-4-N-[(3-ethylthiophen-2-yl)methyl]-5-propylpyrimidine-4,6-diamine
CID 80839995
3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 104834730
6-chloro-2-N-[(3-methylthiophen-2-yl)methyl]pyridine-2,3-diamine
CID 115474328
4-N-[(3-ethylthiophen-2-yl)methyl]-6-N-propylpyrimidine-2,4,6-triamine
CID 80855130
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775
5,6-diethyl-N-[(3-ethylthiophen-2-yl)methyl]-1,2,4-triazin-3-amine
CID 105362737
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
2-chloro-4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyrimidine-4,5-diamine
CID 106369962

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine (CID 114043903) is 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine is CCc1ccsc1CNc1nc(Cl)ncc1N.
What is the InChIKey of 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine?
The InChIKey is SFOZMJQLJDEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-2-7-3-4-17-9(7)6-14-10-8(13)5-15-11(12)16-10/h3-5H,2,6,13H2,1H3,(H,14,15,16).
What are the key properties of 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine?
2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine has a molecular weight of 268.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(3-ethylthiophen-2-yl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 114043903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).