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

C20H30N4O2 — CID 121330140

IUPACN-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(C)cc(NC)nc23)CC1
InChIInChI=1S/C20H30N4O2/c1-4-5-12-26-16-8-6-15(7-9-16)22-20(25)17-10-11-24-14(2)13-18(21-3)23-19(17)24/h10-11,13,15-16H,4-9,12H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyMFDOFSOIDQFHBU-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.54
Rot. Bonds7

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

N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 121330140) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID121330140
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCOC1CCC(NC(=O)c2ccn3c(C)cc(NC)nc23)CC1
InChIInChI=1S/C20H30N4O2/c1-4-5-12-26-16-8-6-15(7-9-16)22-20(25)17-10-11-24-14(2)13-18(21-3)23-19(17)24/h10-11,13,15-16H,4-9,12H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyMFDOFSOIDQFHBU-UHFFFAOYSA-N
XLogP3.54
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
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-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 121330140) is N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCCOC1CCC(NC(=O)c2ccn3c(C)cc(NC)nc23)CC1.
What is the InChIKey of N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is MFDOFSOIDQFHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-5-12-26-16-8-6-15(7-9-16)22-20(25)17-10-11-24-14(2)13-18(21-3)23-19(17)24/h10-11,13,15-16H,4-9,12H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide?
N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxycyclohexyl)-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 121330140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).