N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

C21H29F2N3O3 — CID 121330039

IUPACN-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(C(F)F)cc(COC)nc23)CC1
InChIInChI=1S/C21H29F2N3O3/c1-3-4-11-29-16-7-5-14(6-8-16)25-21(27)17-9-10-26-18(19(22)23)12-15(13-28-2)24-20(17)26/h9-10,12,14,16,19H,3-8,11,13H2,1-2H3,(H,25,27)
InChIKeyVDHUQHCZBUYYLA-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.28
Rot. Bonds9

About N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide

N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330039) has the molecular formula C21H29F2N3O3 and a molecular weight of 409.48 g/mol. Its IUPAC name is N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330039
Molecular FormulaC21H29F2N3O3
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC NameN-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(C(F)F)cc(COC)nc23)CC1
InChIInChI=1S/C21H29F2N3O3/c1-3-4-11-29-16-7-5-14(6-8-16)25-21(27)17-9-10-26-18(19(22)23)12-15(13-28-2)24-20(17)26/h9-10,12,14,16,19H,3-8,11,13H2,1-2H3,(H,25,27)
InChIKeyVDHUQHCZBUYYLA-UHFFFAOYSA-N
XLogP4.28
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330039) is N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCCOC1CCC(NC(=O)c2ccn3c(C(F)F)cc(COC)nc23)CC1.
What is the InChIKey of N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is VDHUQHCZBUYYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O3/c1-3-4-11-29-16-7-5-14(6-8-16)25-21(27)17-9-10-26-18(19(22)23)12-15(13-28-2)24-20(17)26/h9-10,12,14,16,19H,3-8,11,13H2,1-2H3,(H,25,27).
What are the key properties of N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 409.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).