N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide

C18H22N6O — CID 109325549

IUPACN-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22N6O/c1-13-10-16(23-18(21-13)20-8-5-9-24(2)3)17(25)22-15-7-4-6-14(11-15)12-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,25)(H,20,21,23)
InChIKeyAXRUFPMVDWTHRY-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.27
Rot. Bonds7

About N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide

N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide (PubChem CID 109325549) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
PubChem CID109325549
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC NameN-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C#N)c2)nc(NCCCN(C)C)n1
InChIInChI=1S/C18H22N6O/c1-13-10-16(23-18(21-13)20-8-5-9-24(2)3)17(25)22-15-7-4-6-14(11-15)12-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,25)(H,20,21,23)
InChIKeyAXRUFPMVDWTHRY-UHFFFAOYSA-N
XLogP2.27
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325548
N-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109324937
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617
N-(3-cyanophenyl)-2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidine-4-carboxamide
CID 109329155
N-(2,6-difluorophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325553
N-[3-(dimethylamino)propyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325406
2-[3-(dimethylamino)propylamino]-6-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109325516
2-[3-(dimethylamino)propylamino]-N-(2,5-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109325473
2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336338
N-(3-cyanophenyl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-4-carboxamide
CID 109338205
N-[2-(3-chlorophenyl)ethyl]-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide
CID 109325463
methyl 2-[[2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109325521

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide (CID 109325549) is N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cccc(C#N)c2)nc(NCCCN(C)C)n1.
What is the InChIKey of N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
The InChIKey is AXRUFPMVDWTHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-13-10-16(23-18(21-13)20-8-5-9-24(2)3)17(25)22-15-7-4-6-14(11-15)12-19/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,22,25)(H,20,21,23).
What are the key properties of N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide?
N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[3-(dimethylamino)propylamino]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109325549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).