2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C20H29N3O2 — CID 121330047

IUPAC2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCOCC1CCC(NC(=O)c2ccn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C20H29N3O2/c1-4-11-25-13-16-5-7-17(8-6-16)22-20(24)18-9-10-23-15(3)12-14(2)21-19(18)23/h9-10,12,16-17H,4-8,11,13H2,1-3H3,(H,22,24)
InChIKeyVSPMNRYYMISULB-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.67
Rot. Bonds6

About 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330047) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330047
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCOCC1CCC(NC(=O)c2ccn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C20H29N3O2/c1-4-11-25-13-16-5-7-17(8-6-16)22-20(24)18-9-10-23-15(3)12-14(2)21-19(18)23/h9-10,12,16-17H,4-8,11,13H2,1-3H3,(H,22,24)
InChIKeyVSPMNRYYMISULB-UHFFFAOYSA-N
XLogP3.67
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330047) is 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCOCC1CCC(NC(=O)c2ccn3c(C)cc(C)nc23)CC1.
What is the InChIKey of 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is VSPMNRYYMISULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-4-11-25-13-16-5-7-17(8-6-16)22-20(24)18-9-10-23-15(3)12-14(2)21-19(18)23/h9-10,12,16-17H,4-8,11,13H2,1-3H3,(H,22,24).
What are the key properties of 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-(propoxymethyl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).