N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C17H21F2N3O — CID 121330139

IUPACN-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NCC3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C17H21F2N3O/c1-11-9-12(2)22-8-5-14(15(22)21-11)16(23)20-10-13-3-6-17(18,19)7-4-13/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,20,23)
InChIKeyXKMXPDVLSOYDDG-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.51
Rot. Bonds3

About N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330139) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330139
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NCC3CCC(F)(F)CC3)c2n1
InChIInChI=1S/C17H21F2N3O/c1-11-9-12(2)22-8-5-14(15(22)21-11)16(23)20-10-13-3-6-17(18,19)7-4-13/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,20,23)
InChIKeyXKMXPDVLSOYDDG-UHFFFAOYSA-N
XLogP3.51
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330139) is N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NCC3CCC(F)(F)CC3)c2n1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is XKMXPDVLSOYDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-11-9-12(2)22-8-5-14(15(22)21-11)16(23)20-10-13-3-6-17(18,19)7-4-13/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H,20,23).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).