N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide

C18H20N4O — CID 122377462

IUPACN-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide
SMILESCCCCNC(=O)c1c(C)c2ccccc2n1-c1ncccn1
InChIInChI=1S/C18H20N4O/c1-3-4-10-19-17(23)16-13(2)14-8-5-6-9-15(14)22(16)18-20-11-7-12-21-18/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,23)
InChIKeyXIWRATBMUQMZFJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.26
Rot. Bonds5

About N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide

N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide (PubChem CID 122377462) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide
PubChem CID122377462
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC NameN-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide
SMILESCCCCNC(=O)c1c(C)c2ccccc2n1-c1ncccn1
InChIInChI=1S/C18H20N4O/c1-3-4-10-19-17(23)16-13(2)14-8-5-6-9-15(14)22(16)18-20-11-7-12-21-18/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,23)
InChIKeyXIWRATBMUQMZFJ-UHFFFAOYSA-N
XLogP3.26
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.26
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

N-butyl-4-methoxy-1-pyrimidin-2-ylindole-2-carboxamide
CID 122377454
N-octyl-1-pyrimidin-2-ylindole-2-carboxamide
CID 142734736
4-[(1-butyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497307
1-butyl-N-[4-(diethylamino)butyl]-3-methylindole-2-carboxamide
CID 110497326
N-(3-methoxypropyl)-1,3-dimethylindole-2-carboxamide
CID 113204340
N-butylimidazo[1,5-a]pyridine-1-carboxamide
CID 142478784
1-butyl-3-methyl-N-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 110497283
1,3,5-trimethyl-N-[2-(pyridine-2-carbonylamino)ethyl]indole-2-carboxamide
CID 46964508
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-3-methylindole-2-carboxamide
CID 110497281
N-butylquinazoline-4-carboxamide
CID 110702643
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide?
The IUPAC name of N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide (CID 122377462) is N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide.
What is the SMILES notation for N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide?
The canonical SMILES for N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide is CCCCNC(=O)c1c(C)c2ccccc2n1-c1ncccn1.
What is the InChIKey of N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide?
The InChIKey is XIWRATBMUQMZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-3-4-10-19-17(23)16-13(2)14-8-5-6-9-15(14)22(16)18-20-11-7-12-21-18/h5-9,11-12H,3-4,10H2,1-2H3,(H,19,23).
What are the key properties of N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide?
N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-1-pyrimidin-2-ylindole-2-carboxamide is sourced from PubChem (CID 122377462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).