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

C22H23ClN6OS — CID 122192120

IUPAC6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(OCCCc3cnc4ccccc4n3)nc(Cl)c2C)s1
InChIInChI=1S/C22H23ClN6OS/c1-13-20(23)28-22(29-21(13)25-12-19-14(2)26-15(3)31-19)30-10-6-7-16-11-24-17-8-4-5-9-18(17)27-16/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,25,28,29)
InChIKeyZYVXEMJVQWWCBP-UHFFFAOYSA-N
MW454.99 g/mol
LogP5.08
Rot. Bonds8

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

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine (PubChem CID 122192120) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine
PubChem CID122192120
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine
SMILESCc1nc(C)c(CNc2nc(OCCCc3cnc4ccccc4n3)nc(Cl)c2C)s1
InChIInChI=1S/C22H23ClN6OS/c1-13-20(23)28-22(29-21(13)25-12-19-14(2)26-15(3)31-19)30-10-6-7-16-11-24-17-8-4-5-9-18(17)27-16/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,25,28,29)
InChIKeyZYVXEMJVQWWCBP-UHFFFAOYSA-N
XLogP5.08
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(quinolin-2-yl)propoxy]pyrimidin-4-amine
CID 56949451
6-Chloro-N-[(2,4-Dimethyl-1,3-Thiazol-5-Yl)methyl]-5-Methyl-2-[2-(Pyridin-2-Yl)ethoxy]pyrimidin-4-Amine
CID 56949475
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[(2-quinolin-2-ylcyclopropyl)methoxy]pyrimidin-4-amine
CID 56949351
2-[3-(1H-benzimidazol-2-yl)propoxy]-6-chloro-N-[(2,4-dimethylthiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
CID 56949449
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[(1S,2S)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
CID 86766620
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(3-imidazo[1,2-a]pyridin-2-ylpropoxy)-5-methylpyrimidin-4-amine
CID 122192117
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1,8-naphthyridin-2-yl)propoxy]pyrimidin-4-amine
CID 122192119
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[2-(1,5-naphthyridin-2-yl)cyclopropyl]methoxy]pyrimidin-4-amine
CID 127041888
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[2-(4-methyl-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-4-amine
CID 127042526
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[(1R,2R)-2-pyridin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
CID 89633452
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[(1S,2S)-2-(1,5-naphthyridin-2-yl)cyclopropyl]methoxy]pyrimidin-4-amine
CID 56949357
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[[(1R,2R)-2-quinolin-2-ylcyclopropyl]methoxy]pyrimidin-4-amine
CID 56963094

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-quinoxalin-2-ylpropoxy)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine (CID 122192120) is 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)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-quinoxalin-2-ylpropoxy)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine is Cc1nc(C)c(CNc2nc(OCCCc3cnc4ccccc4n3)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-quinoxalin-2-ylpropoxy)pyrimidin-4-amine?
The InChIKey is ZYVXEMJVQWWCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c1-13-20(23)28-22(29-21(13)25-12-19-14(2)26-15(3)31-19)30-10-6-7-16-11-24-17-8-4-5-9-18(17)27-16/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,25,28,29).
What are the key properties of 6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine?
6-chloro-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-(3-quinoxalin-2-ylpropoxy)pyrimidin-4-amine has a molecular weight of 454.99 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-quinoxalin-2-ylpropoxy)pyrimidin-4-amine is sourced from PubChem (CID 122192120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).