N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide

C21H31N3O2 — CID 121330045

IUPACN-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c2n1
InChIInChI=1S/C21H31N3O2/c1-14-12-15(2)24-11-10-18(19(24)22-14)20(25)23-16-6-8-17(9-7-16)26-13-21(3,4)5/h10-12,16-17H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyNUWQFIPRLJSUTE-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.05
Rot. Bonds4

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

N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330045) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330045
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCc1cc(C)n2ccc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c2n1
InChIInChI=1S/C21H31N3O2/c1-14-12-15(2)24-11-10-18(19(24)22-14)20(25)23-16-6-8-17(9-7-16)26-13-21(3,4)5/h10-12,16-17H,6-9,13H2,1-5H3,(H,23,25)
InChIKeyNUWQFIPRLJSUTE-UHFFFAOYSA-N
XLogP4.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330045) is N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is Cc1cc(C)n2ccc(C(=O)NC3CCC(OCC(C)(C)C)CC3)c2n1.
What is the InChIKey of N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is NUWQFIPRLJSUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14-12-15(2)24-11-10-18(19(24)22-14)20(25)23-16-6-8-17(9-7-16)26-13-21(3,4)5/h10-12,16-17H,6-9,13H2,1-5H3,(H,23,25).
What are the key properties of N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylpropoxy)cyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).