2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide

C22H25N5O3S — CID 136858775

IUPAC2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NC(Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccccc2)s1
InChIInChI=1S/C22H25N5O3S/c1-14-20(31-15(2)23-14)21(29)25-18(16-6-4-3-5-7-16)12-17-13-19(28)26-22(24-17)27-8-10-30-11-9-27/h3-7,13,18H,8-12H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyZSAAJTZLQBYGGY-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.39
Rot. Bonds6

About 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide (PubChem CID 136858775) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide
PubChem CID136858775
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NC(Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccccc2)s1
InChIInChI=1S/C22H25N5O3S/c1-14-20(31-15(2)23-14)21(29)25-18(16-6-4-3-5-7-16)12-17-13-19(28)26-22(24-17)27-8-10-30-11-9-27/h3-7,13,18H,8-12H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyZSAAJTZLQBYGGY-UHFFFAOYSA-N
XLogP2.39
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide (CID 136858775) is 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)NC(Cc2cc(=O)[nH]c(N3CCOCC3)n2)c2ccccc2)s1.
What is the InChIKey of 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ZSAAJTZLQBYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-20(31-15(2)23-14)21(29)25-18(16-6-4-3-5-7-16)12-17-13-19(28)26-22(24-17)27-8-10-30-11-9-27/h3-7,13,18H,8-12H2,1-2H3,(H,25,29)(H,24,26,28).
What are the key properties of 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[2-(2-morpholin-4-yl-6-oxo-1H-pyrimidin-4-yl)-1-phenylethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 136858775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).