N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine

C13H18N4S — CID 72931229

IUPACN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCCCc2nc(C)c(C)s2)n1
InChIInChI=1S/C13H18N4S/c1-9-6-8-15-13(16-9)14-7-4-5-12-17-10(2)11(3)18-12/h6,8H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyXXEVQNGXWBCMBL-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.90
Rot. Bonds5

About N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine

N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine (PubChem CID 72931229) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine
PubChem CID72931229
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NCCCc2nc(C)c(C)s2)n1
InChIInChI=1S/C13H18N4S/c1-9-6-8-15-13(16-9)14-7-4-5-12-17-10(2)11(3)18-12/h6,8H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyXXEVQNGXWBCMBL-UHFFFAOYSA-N
XLogP2.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine?
The IUPAC name of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine (CID 72931229) is N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine?
The canonical SMILES for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine is Cc1ccnc(NCCCc2nc(C)c(C)s2)n1.
What is the InChIKey of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine?
The InChIKey is XXEVQNGXWBCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9-6-8-15-13(16-9)14-7-4-5-12-17-10(2)11(3)18-12/h6,8H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine?
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine has a molecular weight of 262.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-methylpyrimidin-2-amine is sourced from PubChem (CID 72931229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).