6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine

C22H28ClN5OS — CID 123892500

IUPAC6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine
SMILESCNc1ccccc1C(C)CCOc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1
InChIInChI=1S/C22H28ClN5OS/c1-13(17-8-6-7-9-18(17)24-5)10-11-29-22-27-20(23)14(2)21(28-22)25-12-19-15(3)26-16(4)30-19/h6-9,13,24H,10-12H2,1-5H3,(H,25,27,28)
InChIKeyQXFYNBGPODWYPW-UHFFFAOYSA-N
MW446.02 g/mol
LogP5.74
Rot. Bonds9

About 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine (PubChem CID 123892500) has the molecular formula C22H28ClN5OS and a molecular weight of 446.02 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine
PubChem CID123892500
Molecular FormulaC22H28ClN5OS
Molecular Weight446.02 g/mol
Exact Mass445.17
IUPAC Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine
SMILESCNc1ccccc1C(C)CCOc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1
InChIInChI=1S/C22H28ClN5OS/c1-13(17-8-6-7-9-18(17)24-5)10-11-29-22-27-20(23)14(2)21(28-22)25-12-19-15(3)26-16(4)30-19/h6-9,13,24H,10-12H2,1-5H3,(H,25,27,28)
InChIKeyQXFYNBGPODWYPW-UHFFFAOYSA-N
XLogP5.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.02
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine (CID 123892500) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine is CNc1ccccc1C(C)CCOc1nc(Cl)c(C)c(NCc2sc(C)nc2C)n1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine?
The InChIKey is QXFYNBGPODWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5OS/c1-13(17-8-6-7-9-18(17)24-5)10-11-29-22-27-20(23)14(2)21(28-22)25-12-19-15(3)26-16(4)30-19/h6-9,13,24H,10-12H2,1-5H3,(H,25,27,28).
What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine?
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine has a molecular weight of 446.02 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-[2-(methylamino)phenyl]butoxy]pyrimidin-4-amine is sourced from PubChem (CID 123892500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).