N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

C20H20F3N5O3 — CID 142597449

IUPACN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCC(C)(C)O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C20H20F3N5O3/c1-19(2,30)11-24-18(29)16-8-15(26-17(27-16)13-9-25-28(3)10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-10,30H,11H2,1-3H3,(H,24,29)
InChIKeyKSQCUZZOVDOSKU-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.94
Rot. Bonds6

About N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide

N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 142597449) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID142597449
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC NameN-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide
SMILESCn1cc(-c2nc(C(=O)NCC(C)(C)O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C20H20F3N5O3/c1-19(2,30)11-24-18(29)16-8-15(26-17(27-16)13-9-25-28(3)10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-10,30H,11H2,1-3H3,(H,24,29)
InChIKeyKSQCUZZOVDOSKU-UHFFFAOYSA-N
XLogP2.94
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide (CID 142597449) is N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is Cn1cc(-c2nc(C(=O)NCC(C)(C)O)cc(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is KSQCUZZOVDOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-19(2,30)11-24-18(29)16-8-15(26-17(27-16)13-9-25-28(3)10-13)12-4-6-14(7-5-12)31-20(21,22)23/h4-10,30H,11H2,1-3H3,(H,24,29).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide?
N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-2-(1-methylpyrazol-4-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142597449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).