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

C20H24ClN5S — CID 127042169

IUPAC6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(CCCCc3ccccn3)nc(Cl)c2C)s1
InChIInChI=1S/C20H24ClN5S/c1-13-19(21)25-18(10-5-4-8-16-9-6-7-11-22-16)26-20(13)23-12-17-14(2)24-15(3)27-17/h6-7,9,11H,4-5,8,10,12H2,1-3H3,(H,23,25,26)
InChIKeyWQJYXOMJIHDJNC-UHFFFAOYSA-N
MW401.97 g/mol
LogP5.08
Rot. Bonds8

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

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine (PubChem CID 127042169) has the molecular formula C20H24ClN5S and a molecular weight of 401.97 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine
PubChem CID127042169
Molecular FormulaC20H24ClN5S
Molecular Weight401.97 g/mol
Exact Mass401.14
IUPAC Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(CCCCc3ccccn3)nc(Cl)c2C)s1
InChIInChI=1S/C20H24ClN5S/c1-13-19(21)25-18(10-5-4-8-16-9-6-7-11-22-16)26-20(13)23-12-17-14(2)24-15(3)27-17/h6-7,9,11H,4-5,8,10,12H2,1-3H3,(H,23,25,26)
InChIKeyWQJYXOMJIHDJNC-UHFFFAOYSA-N
XLogP5.08
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine (CID 127042169) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine is Cc1nc(C)c(CNc2nc(CCCCc3ccccn3)nc(Cl)c2C)s1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine?
The InChIKey is WQJYXOMJIHDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5S/c1-13-19(21)25-18(10-5-4-8-16-9-6-7-11-22-16)26-20(13)23-12-17-14(2)24-15(3)27-17/h6-7,9,11H,4-5,8,10,12H2,1-3H3,(H,23,25,26).
What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine?
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(4-pyridin-2-ylbutyl)pyrimidin-4-amine has a molecular weight of 401.97 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-pyridin-2-ylbutyl)pyrimidin-4-amine is sourced from PubChem (CID 127042169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).