N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide

C17H24N6O — CID 112887854

IUPACN-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C17H24N6O/c1-13(24)20-14-5-7-15(8-6-14)21-16-9-11-19-17(22-16)18-10-4-12-23(2)3/h5-9,11H,4,10,12H2,1-3H3,(H,20,24)(H2,18,19,21,22)
InChIKeyBFHQMHXHVCFEOY-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.54
Rot. Bonds8

About N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112887854) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112887854
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC NameN-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccnc(NCCCN(C)C)n2)cc1
InChIInChI=1S/C17H24N6O/c1-13(24)20-14-5-7-15(8-6-14)21-16-9-11-19-17(22-16)18-10-4-12-23(2)3/h5-9,11H,4,10,12H2,1-3H3,(H,20,24)(H2,18,19,21,22)
InChIKeyBFHQMHXHVCFEOY-UHFFFAOYSA-N
XLogP2.54
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[3-(dimethylamino)propylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112887688
4-[[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193789
2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301975
4-N-(3-chlorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887825
4-N-[3-(dimethylamino)propyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 23653485
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 109168260
N-(4-acetamidophenyl)-2-[3-(dimethylamino)propylamino]pyridine-4-carboxamide
CID 109168419
4-N-(2,6-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887902
4-N-[3-(dimethylamino)propyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112887656
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide (CID 112887854) is N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccnc(NCCCN(C)C)n2)cc1.
What is the InChIKey of N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is BFHQMHXHVCFEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13(24)20-14-5-7-15(8-6-14)21-16-9-11-19-17(22-16)18-10-4-12-23(2)3/h5-9,11H,4,10,12H2,1-3H3,(H,20,24)(H2,18,19,21,22).
What are the key properties of N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 328.42 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112887854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).