N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C21H24ClN6O2+ — CID 123805449

IUPACN-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(N=C3C=[N+](C(C)(C)CO)C3)ncc2Cl)c1
InChIInChI=1S/C21H23ClN6O2/c1-4-18(30)25-15-7-5-6-14(8-15)9-23-19-17(22)10-24-20(27-19)26-16-11-28(12-16)21(2,3)13-29/h4-8,10-11,29H,1,9,12-13H2,2-3H3,(H-,23,24,25,27,30)/p+1
InChIKeyOCDQJARGWWXNEJ-UHFFFAOYSA-O
MW427.92 g/mol
LogP2.81
Rot. Bonds8

About N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 123805449) has the molecular formula C21H24ClN6O2+ and a molecular weight of 427.92 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID123805449
Molecular FormulaC21H24ClN6O2+
Molecular Weight427.92 g/mol
Exact Mass427.16
IUPAC NameN-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(N=C3C=[N+](C(C)(C)CO)C3)ncc2Cl)c1
InChIInChI=1S/C21H23ClN6O2/c1-4-18(30)25-15-7-5-6-14(8-15)9-23-19-17(22)10-24-20(27-19)26-16-11-28(12-16)21(2,3)13-29/h4-8,10-11,29H,1,9,12-13H2,2-3H3,(H-,23,24,25,27,30)/p+1
InChIKeyOCDQJARGWWXNEJ-UHFFFAOYSA-O
XLogP2.81
TPSA102.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[5-chloro-2-[4-(diethylamino)butylamino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475753
N-[3-[[[5-chloro-2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 122184730
N-[3-[[[2-[[1-(3-amino-2-oxopropyl)pyrazol-4-yl]amino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123483383
ethane;N-[3-[[(2,5,6-trimethylpyrimidin-4-yl)amino]methyl]phenyl]prop-2-enamide
CID 144952657
N-[3-[[[5-chloro-2-[[1-[2-[4-[2-(3-methyl-2-bicyclo[3.2.1]octanyl)acetyl]piperazin-1-yl]ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123821150
1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952668
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
N-[3-[(4-methylsulfanylpyrimidin-2-yl)methyl]phenyl]prop-2-enamide
CID 148985533
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[(3-aminophenyl)methyl]-2,5-dichloropyrimidin-4-amine
CID 58467912

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 123805449) is N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(N=C3C=[N+](C(C)(C)CO)C3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is OCDQJARGWWXNEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23ClN6O2/c1-4-18(30)25-15-7-5-6-14(8-15)9-23-19-17(22)10-24-20(27-19)26-16-11-28(12-16)21(2,3)13-29/h4-8,10-11,29H,1,9,12-13H2,2-3H3,(H-,23,24,25,27,30)/p+1.
What are the key properties of N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 427.92 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[[1-(1-hydroxy-2-methylpropan-2-yl)-2H-azet-1-ium-3-ylidene]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123805449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).