N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide

C18H20N4O2 — CID 122377454

IUPACN-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide
SMILESCCCCNC(=O)c1cc2c(OC)cccc2n1-c1ncccn1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-19-17(23)15-12-13-14(7-5-8-16(13)24-2)22(15)18-20-10-6-11-21-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,23)
InChIKeyUSIAGPGYHNHTNM-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.96
Rot. Bonds6

About N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide

N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide (PubChem CID 122377454) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide
PubChem CID122377454
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide
SMILESCCCCNC(=O)c1cc2c(OC)cccc2n1-c1ncccn1
InChIInChI=1S/C18H20N4O2/c1-3-4-9-19-17(23)15-12-13-14(7-5-8-16(13)24-2)22(15)18-20-10-6-11-21-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,23)
InChIKeyUSIAGPGYHNHTNM-UHFFFAOYSA-N
XLogP2.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.96
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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Related Compounds

N-octyl-1-pyrimidin-2-ylindole-2-carboxamide
CID 142734736
N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide
CID 122377462
1-benzyl-N-hexyl-4-phenylmethoxyindole-2-carboxamide
CID 42804017
N-butyl-1-[(2-methylphenyl)methyl]-4-prop-2-enoxyindole-2-carboxamide
CID 42667169
1-butyl-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975433
4-ethoxy-N-hexyl-1-(1-phenylethyl)indole-2-carboxamide
CID 42806233
N-butyl-3-methoxythieno[2,3-b]pyridine-2-carboxamide
CID 54278468
4-(cyclopropylmethyl)-N-(3-ethoxypropyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97361469
N-butyl-2-ethoxy-4-methoxybenzimidazole-1-carboxamide
CID 156708251
4-methoxy-1-methyl-N-[(1-propylpiperidin-4-yl)methyl]indole-2-carboxamide
CID 46964195
2,6-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 35525598
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide?
The IUPAC name of N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide (CID 122377454) is N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide.
What is the SMILES notation for N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide?
The canonical SMILES for N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide is CCCCNC(=O)c1cc2c(OC)cccc2n1-c1ncccn1.
What is the InChIKey of N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide?
The InChIKey is USIAGPGYHNHTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-4-9-19-17(23)15-12-13-14(7-5-8-16(13)24-2)22(15)18-20-10-6-11-21-18/h5-8,10-12H,3-4,9H2,1-2H3,(H,19,23).
What are the key properties of N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide?
N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide is sourced from PubChem (CID 122377454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).