2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide

C22H31N5O — CID 109263588

IUPAC2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cn1
InChIInChI=1S/C22H31N5O/c1-16(2)8-11-23-22-24-14-18(15-25-22)21(28)26-19-4-6-20(7-5-19)27-12-9-17(3)10-13-27/h4-7,14-17H,8-13H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyAKAYBWYFYQATIM-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.42
Rot. Bonds7

About 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide

2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide (PubChem CID 109263588) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
PubChem CID109263588
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
SMILESCC(C)CCNc1ncc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cn1
InChIInChI=1S/C22H31N5O/c1-16(2)8-11-23-22-24-14-18(15-25-22)21(28)26-19-4-6-20(7-5-19)27-12-9-17(3)10-13-27/h4-7,14-17H,8-13H2,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyAKAYBWYFYQATIM-UHFFFAOYSA-N
XLogP4.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109333156
2-(cyclopentylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109249860
N-[4-(4-methylpiperidin-1-yl)phenyl]-6-(2-methylpropylamino)pyridine-3-carboxamide
CID 109151851
6-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridazine-3-carboxamide
CID 109125219
N-(4-ethylphenyl)-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109263536
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250972
3-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 109032069
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109270345
2-(3-methylbutylamino)-N-(4-phenoxyphenyl)pyrimidine-5-carboxamide
CID 109263592
1-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrazole-4-carboxamide
CID 9303499
N-(2-methoxyethyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-5-carboxamide
CID 109251444
2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109253609

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide (CID 109263588) is 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide is CC(C)CCNc1ncc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cn1.
What is the InChIKey of 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is AKAYBWYFYQATIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16(2)8-11-23-22-24-14-18(15-25-22)21(28)26-19-4-6-20(7-5-19)27-12-9-17(3)10-13-27/h4-7,14-17H,8-13H2,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide?
2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109263588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).