N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

C18H22N6O2 — CID 109302794

IUPACN-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccnc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H22N6O2/c1-22(2)15-5-3-14(4-6-15)20-17(26)16-7-8-19-18(21-16)24-11-9-23(13-25)10-12-24/h3-8,13H,9-12H2,1-2H3,(H,20,26)
InChIKeyLLWOFZRSXNFGSS-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.07
Rot. Bonds5

About N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide

N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (PubChem CID 109302794) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
PubChem CID109302794
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2ccnc(N3CCN(C=O)CC3)n2)cc1
InChIInChI=1S/C18H22N6O2/c1-22(2)15-5-3-14(4-6-15)20-17(26)16-7-8-19-18(21-16)24-11-9-23(13-25)10-12-24/h3-8,13H,9-12H2,1-2H3,(H,20,26)
InChIKeyLLWOFZRSXNFGSS-UHFFFAOYSA-N
XLogP1.07
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)phenyl]-4-(4-formylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208975
N-[4-(dimethylamino)phenyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109309978
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302803
N-[4-(dimethylamino)phenyl]-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084727
N-(2,6-dichlorophenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302813
N-[3-(dimethylamino)propyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109301855
2-(4-methylpiperazin-1-yl)-N-phenylpyrimidine-4-carboxamide
CID 109302090
N-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297550
N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300438
N-(4-tert-butylphenyl)-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109300433
2-(4-ethylpiperazin-1-yl)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109302434
2-(azepan-1-yl)-N-(4-chlorophenyl)pyrimidine-4-carboxamide
CID 109313208

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide (CID 109302794) is N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is CN(C)c1ccc(NC(=O)c2ccnc(N3CCN(C=O)CC3)n2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
The InChIKey is LLWOFZRSXNFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-22(2)15-5-3-14(4-6-15)20-17(26)16-7-8-19-18(21-16)24-11-9-23(13-25)10-12-24/h3-8,13H,9-12H2,1-2H3,(H,20,26).
What are the key properties of N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide?
N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109302794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).