2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide

C21H30N6O — CID 109253609

IUPAC2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESCN(C)CCCNc1ncc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1
InChIInChI=1S/C21H30N6O/c1-26(2)12-6-11-22-21-23-15-17(16-24-21)20(28)25-18-7-9-19(10-8-18)27-13-4-3-5-14-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyFECBQDVWLBDJDN-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.08
Rot. Bonds8

About 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide

2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 109253609) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
PubChem CID109253609
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
SMILESCN(C)CCCNc1ncc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1
InChIInChI=1S/C21H30N6O/c1-26(2)12-6-11-22-21-23-15-17(16-24-21)20(28)25-18-7-9-19(10-8-18)27-13-4-3-5-14-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,25,28)(H,22,23,24)
InChIKeyFECBQDVWLBDJDN-UHFFFAOYSA-N
XLogP3.08
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253599
N-(4-tert-butylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253568
5-[3-(dimethylamino)propylamino]-N-(4-pyrrolidin-1-ylphenyl)pyrazine-2-carboxamide
CID 109278032
2-(tert-butylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109263034
N-(3-chloro-4-methylphenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253577
2-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 109168430
3-N-[2-(dimethylamino)ethyl]-5-N-(4-piperidin-1-ylphenyl)pyridine-3,5-dicarboxamide
CID 109104148
5-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridine-2-carboxamide
CID 109186215
N-(2-chlorophenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-5-carboxamide
CID 109253571
1-N-[2-(dimethylamino)ethyl]-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109053246
2-(2-methylanilino)-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109265440
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide (CID 109253609) is 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide is CN(C)CCCNc1ncc(C(=O)Nc2ccc(N3CCCCC3)cc2)cn1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is FECBQDVWLBDJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-26(2)12-6-11-22-21-23-15-17(16-24-21)20(28)25-18-7-9-19(10-8-18)27-13-4-3-5-14-27/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,25,28)(H,22,23,24).
What are the key properties of 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide?
2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109253609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).