6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

C17H22N4O2 — CID 109339838

IUPAC6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)NCc2ccc(OC)cc2)ncn1
InChIInChI=1S/C17H22N4O2/c1-3-4-9-18-16-10-15(20-12-21-16)17(22)19-11-13-5-7-14(23-2)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyAEBLFYPSWVWZBL-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.63
Rot. Bonds8

About 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide

6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (PubChem CID 109339838) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
PubChem CID109339838
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)NCc2ccc(OC)cc2)ncn1
InChIInChI=1S/C17H22N4O2/c1-3-4-9-18-16-10-15(20-12-21-16)17(22)19-11-13-5-7-14(23-2)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyAEBLFYPSWVWZBL-UHFFFAOYSA-N
XLogP2.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.63
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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Related Compounds

6-[3-(dimethylamino)propylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109344701
N-[(4-methoxyphenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109349158
N-[(4-chlorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348753
N-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxamide
CID 109348377
6-[2-(3-chlorophenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349168
N-[(4-fluorophenyl)methyl]-6-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109343121
6-(butylamino)-N-propylpyrimidine-4-carboxamide
CID 109338441
6-[2-(3-methoxyphenyl)ethylamino]-N-pentylpyrimidine-4-carboxamide
CID 109351295
6-(propylamino)-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109338279
6-[(4-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109348269
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
6-[2-(4-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351005

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide (CID 109339838) is 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide is CCCCNc1cc(C(=O)NCc2ccc(OC)cc2)ncn1.
What is the InChIKey of 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
The InChIKey is AEBLFYPSWVWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-4-9-18-16-10-15(20-12-21-16)17(22)19-11-13-5-7-14(23-2)8-6-13/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,22)(H,18,20,21).
What are the key properties of 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide?
6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109339838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).