N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

C23H30N6OS — CID 58974631

IUPACN-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(CNCCN4CCOCC4)s3)n2)c1
InChIInChI=1S/C23H30N6OS/c1-16-12-17(2)14-19(13-16)27-23-25-5-4-20(28-23)22-26-18(3)21(31-22)15-24-6-7-29-8-10-30-11-9-29/h4-5,12-14,24H,6-11,15H2,1-3H3,(H,25,27,28)
InChIKeyGUURIAORDOQRJX-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.69
Rot. Bonds8

About N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine

N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 58974631) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID58974631
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC NameN-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(CNCCN4CCOCC4)s3)n2)c1
InChIInChI=1S/C23H30N6OS/c1-16-12-17(2)14-19(13-16)27-23-25-5-4-20(28-23)22-26-18(3)21(31-22)15-24-6-7-29-8-10-30-11-9-29/h4-5,12-14,24H,6-11,15H2,1-3H3,(H,25,27,28)
InChIKeyGUURIAORDOQRJX-UHFFFAOYSA-N
XLogP3.69
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 58974631) is N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(CNCCN4CCOCC4)s3)n2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is GUURIAORDOQRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-16-12-17(2)14-19(13-16)27-23-25-5-4-20(28-23)22-26-18(3)21(31-22)15-24-6-7-29-8-10-30-11-9-29/h4-5,12-14,24H,6-11,15H2,1-3H3,(H,25,27,28).
What are the key properties of N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 438.60 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58974631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).