4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide

C21H21F3N6O3S — CID 122588960

IUPAC4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(CN2CCCC2)s1
InChIInChI=1S/C21H21F3N6O3S/c1-32-18-15(19(33-2)27-11-26-18)17(31)29-20-28-16(14(34-20)10-30-7-3-4-8-30)13-6-5-12(9-25-13)21(22,23)24/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,28,29,31)
InChIKeyDAKKKHKEBJFYGX-UHFFFAOYSA-N
MW494.50 g/mol
LogP3.88
Rot. Bonds7

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

4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (PubChem CID 122588960) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
PubChem CID122588960
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(CN2CCCC2)s1
InChIInChI=1S/C21H21F3N6O3S/c1-32-18-15(19(33-2)27-11-26-18)17(31)29-20-28-16(14(34-20)10-30-7-3-4-8-30)13-6-5-12(9-25-13)21(22,23)24/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,28,29,31)
InChIKeyDAKKKHKEBJFYGX-UHFFFAOYSA-N
XLogP3.88
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide (CID 122588960) is 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is COc1ncnc(OC)c1C(=O)Nc1nc(-c2ccc(C(F)(F)F)cn2)c(CN2CCCC2)s1.
What is the InChIKey of 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
The InChIKey is DAKKKHKEBJFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-32-18-15(19(33-2)27-11-26-18)17(31)29-20-28-16(14(34-20)10-30-7-3-4-8-30)13-6-5-12(9-25-13)21(22,23)24/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,28,29,31).
What are the key properties of 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide?
4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-[5-(pyrrolidin-1-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 122588960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).