2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

C22H33N3O2 — CID 146409098

IUPAC2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCCO[C@@H]1CCC[C@H](NC(=O)c2ccn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C22H33N3O2/c1-4-5-6-14-27-19-9-7-8-18(10-11-19)24-22(26)20-12-13-25-17(3)15-16(2)23-21(20)25/h12-13,15,18-19H,4-11,14H2,1-3H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyKXQFRQLQXBOCRJ-RBUKOAKNSA-N
MW371.53 g/mol
LogP4.59
Rot. Bonds7

About 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide

2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (PubChem CID 146409098) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
PubChem CID146409098
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
SMILESCCCCCO[C@@H]1CCC[C@H](NC(=O)c2ccn3c(C)cc(C)nc23)CC1
InChIInChI=1S/C22H33N3O2/c1-4-5-6-14-27-19-9-7-8-18(10-11-19)24-22(26)20-12-13-25-17(3)15-16(2)23-21(20)25/h12-13,15,18-19H,4-11,14H2,1-3H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyKXQFRQLQXBOCRJ-RBUKOAKNSA-N
XLogP4.59
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.59
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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Related Compounds

2,4-dimethyl-N-[(1R,3S)-3-pentoxycyclopentyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330063
N-(4-butoxycyclohexyl)-4-(methoxymethyl)-2-methylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330357
N-[4-[(2R)-butan-2-yl]oxycyclohexyl]-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330202
N-(4-butoxycyclohexyl)-4-(difluoromethyl)-2-(methoxymethyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330039
N-(3-butoxycyclobutyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;2,4-dimethyl-N-[4-(oxolan-2-yl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-(4-pentoxycyclohexyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide);2,4-dimethyl-N-(4-pyridin-3-yloxycyclohexyl)pyrrolo[1,2-a]pyrimidine-8-carboxamide;N-(4-ethoxy-4-methylcyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide;N-(4-hex-5-ynoxycyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 164958675
2,4-dimethyl-N-[4-(1,3-oxazol-2-yl)cyclohexyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330034
N-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330288
2,4-dimethyl-N-(3-oxaspiro[5.5]undecan-9-yl)pyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330373
N-(2-methoxycyclohexyl)-2,4-dimethylpyrrolo[1,2-a]pyrimidine-8-carboxamide
CID 121330118
N-cyclohexyl-4-methyl-2-(methylamino)pyrrolo[1,2-a]pyrimidine-8-carboxamide;2-methylpropan-1-ol
CID 145397701
N-[(1S,5R)-8-butoxy-3-bicyclo[3.2.1]octanyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 121318972
N-[(1S,3S,4S)-4-butoxy-3-ethylcyclohexyl]-2,4-dimethylimidazo[1,5-a]pyrimidine-8-carboxamide
CID 145078548

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide (CID 146409098) is 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is CCCCCO[C@@H]1CCC[C@H](NC(=O)c2ccn3c(C)cc(C)nc23)CC1.
What is the InChIKey of 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
The InChIKey is KXQFRQLQXBOCRJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-4-5-6-14-27-19-9-7-8-18(10-11-19)24-22(26)20-12-13-25-17(3)15-16(2)23-21(20)25/h12-13,15,18-19H,4-11,14H2,1-3H3,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide?
2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(1S,4R)-4-pentoxycycloheptyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide is sourced from PubChem (CID 146409098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).