6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine

C21H21ClN6O2S — CID 56949508

IUPAC6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
InChIInChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)
InChIKeyVLSCNLITVRPAPH-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.52
Rot. Bonds8

About 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine (PubChem CID 56949508) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine
PubChem CID56949508
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1
InChIInChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28)
InChIKeyVLSCNLITVRPAPH-UHFFFAOYSA-N
XLogP4.52
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine (CID 56949508) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine is Cc1nc(C)c(CNc2nc(OCCOc3ccc4cccnc4n3)nc(Cl)c2C)s1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine?
The InChIKey is VLSCNLITVRPAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-12-18(22)27-21(28-19(12)24-11-16-13(2)25-14(3)31-16)30-10-9-29-17-7-6-15-5-4-8-23-20(15)26-17/h4-8H,9-11H2,1-3H3,(H,24,27,28).
What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine?
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine has a molecular weight of 456.96 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[2-(1,8-naphthyridin-2-yloxy)ethoxy]pyrimidin-4-amine is sourced from PubChem (CID 56949508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).