5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

C17H18ClN5S — CID 11617435

IUPAC5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2csc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN5S/c1-2-13-15(16(19)23-17(20)22-13)11-3-5-12(6-4-11)21-8-10-7-14(18)24-9-10/h3-7,9,21H,2,8H2,1H3,(H4,19,20,22,23)
InChIKeyHIKCEIZHQIIQHG-UHFFFAOYSA-N
MW359.89 g/mol
LogP4.20
Rot. Bonds5

About 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine

5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (PubChem CID 11617435) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
PubChem CID11617435
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NCc2csc(Cl)c2)cc1
InChIInChI=1S/C17H18ClN5S/c1-2-13-15(16(19)23-17(20)22-13)11-3-5-12(6-4-11)21-8-10-7-14(18)24-9-10/h3-7,9,21H,2,8H2,1H3,(H4,19,20,22,23)
InChIKeyHIKCEIZHQIIQHG-UHFFFAOYSA-N
XLogP4.20
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine (CID 11617435) is 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NCc2csc(Cl)c2)cc1.
What is the InChIKey of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
The InChIKey is HIKCEIZHQIIQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-2-13-15(16(19)23-17(20)22-13)11-3-5-12(6-4-11)21-8-10-7-14(18)24-9-10/h3-7,9,21H,2,8H2,1H3,(H4,19,20,22,23).
What are the key properties of 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine?
5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine has a molecular weight of 359.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5-chlorothiophen-3-yl)methylamino]phenyl]-6-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 11617435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).