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

C19H22ClN5OS — CID 127040594

IUPAC6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(CCCOc3ccccn3)nc(Cl)c2C)s1
InChIInChI=1S/C19H22ClN5OS/c1-12-18(20)24-16(7-6-10-26-17-8-4-5-9-21-17)25-19(12)22-11-15-13(2)23-14(3)27-15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,24,25)
InChIKeyVXECAYIGMKDKPM-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.53
Rot. Bonds8

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

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine (PubChem CID 127040594) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine
PubChem CID127040594
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(CCCOc3ccccn3)nc(Cl)c2C)s1
InChIInChI=1S/C19H22ClN5OS/c1-12-18(20)24-16(7-6-10-26-17-8-4-5-9-21-17)25-19(12)22-11-15-13(2)23-14(3)27-15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,24,25)
InChIKeyVXECAYIGMKDKPM-UHFFFAOYSA-N
XLogP4.53
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine (CID 127040594) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)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-pyridin-2-yloxypropyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine is Cc1nc(C)c(CNc2nc(CCCOc3ccccn3)nc(Cl)c2C)s1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine?
The InChIKey is VXECAYIGMKDKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-12-18(20)24-16(7-6-10-26-17-8-4-5-9-21-17)25-19(12)22-11-15-13(2)23-14(3)27-15/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,22,24,25).
What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine?
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-pyridin-2-yloxypropyl)pyrimidin-4-amine has a molecular weight of 403.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 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-pyridin-2-yloxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 127040594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).