N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide

C19H24N6O2S — CID 123512286

IUPACN-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)cc1
InChIInChI=1S/C19H24N6O2S/c1-4-18(26)21-15-5-7-16(8-6-15)28(27)25-13-11-24(12-14-25)17-9-10-20-19(22-17)23(2)3/h4-10H,1,11-14H2,2-3H3,(H,21,26)
InChIKeyRDAORUCWYJZGTD-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.51
Rot. Bonds6

About N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide

N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide (PubChem CID 123512286) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide
PubChem CID123512286
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)cc1
InChIInChI=1S/C19H24N6O2S/c1-4-18(26)21-15-5-7-16(8-6-15)28(27)25-13-11-24(12-14-25)17-9-10-20-19(22-17)23(2)3/h4-10H,1,11-14H2,2-3H3,(H,21,26)
InChIKeyRDAORUCWYJZGTD-UHFFFAOYSA-N
XLogP1.51
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123854213
N-[4-(4-isoquinolin-1-ylpiperazin-1-yl)sulfinylphenyl]prop-2-enamide
CID 123710050
N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123848914
(3S,4S)-1-[2-(dimethylamino)pyrimidin-4-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085574
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 56794216
3-[1-[2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]oxypropanoic acid
CID 64830048
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77053306
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 154829661
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
4-[4-(4-aminobutyl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 64829856
1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]butan-2-ol
CID 111442513
N-[4-[3-[(4-morpholin-4-ylpyrimidin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314247

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide (CID 123512286) is N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
The InChIKey is RDAORUCWYJZGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-4-18(26)21-15-5-7-16(8-6-15)28(27)25-13-11-24(12-14-25)17-9-10-20-19(22-17)23(2)3/h4-10H,1,11-14H2,2-3H3,(H,21,26).
What are the key properties of N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide?
N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide has a molecular weight of 400.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]sulfinylphenyl]prop-2-enamide is sourced from PubChem (CID 123512286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).