4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide

C19H18F3N7O4S — CID 122589013

IUPAC4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnc(N3CCOCC3)nc2)s1
InChIInChI=1S/C19H18F3N7O4S/c1-31-15-11(16(32-2)26-9-25-15)14(30)28-18-27-13(19(20,21)22)12(34-18)10-7-23-17(24-8-10)29-3-5-33-6-4-29/h7-9H,3-6H2,1-2H3,(H,27,28,30)
InChIKeyPDGCPMPFACSEAF-UHFFFAOYSA-N
MW497.46 g/mol
LogP2.52
Rot. Bonds6

About 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide

4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 122589013) has the molecular formula C19H18F3N7O4S and a molecular weight of 497.46 g/mol. Its IUPAC name is 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
PubChem CID122589013
Molecular FormulaC19H18F3N7O4S
Molecular Weight497.46 g/mol
Exact Mass497.11
IUPAC Name4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnc(N3CCOCC3)nc2)s1
InChIInChI=1S/C19H18F3N7O4S/c1-31-15-11(16(32-2)26-9-25-15)14(30)28-18-27-13(19(20,21)22)12(34-18)10-7-23-17(24-8-10)29-3-5-33-6-4-29/h7-9H,3-6H2,1-2H3,(H,27,28,30)
InChIKeyPDGCPMPFACSEAF-UHFFFAOYSA-N
XLogP2.52
TPSA124.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (CID 122589013) is 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(C(F)(F)F)c(-c2cnc(N3CCOCC3)nc2)s1.
What is the InChIKey of 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is PDGCPMPFACSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O4S/c1-31-15-11(16(32-2)26-9-25-15)14(30)28-18-27-13(19(20,21)22)12(34-18)10-7-23-17(24-8-10)29-3-5-33-6-4-29/h7-9H,3-6H2,1-2H3,(H,27,28,30).
What are the key properties of 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 497.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-[5-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122589013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).