N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide

C28H27N4O2S+ — CID 91439976

IUPACN-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Sc3ccc(Oc4ccccc4)cc3)nc[n+]2CCC)c1
InChIInChI=1S/C28H26N4O2S/c1-3-17-32-20-29-28(19-26(32)30-21-9-8-10-22(18-21)31-27(33)4-2)35-25-15-13-24(14-16-25)34-23-11-6-5-7-12-23/h4-16,18-20H,2-3,17H2,1H3,(H,31,33)/p+1
InChIKeyGACZQZNHMSRTPE-UHFFFAOYSA-O
MW483.62 g/mol
LogP6.59
Rot. Bonds10

About N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 91439976) has the molecular formula C28H27N4O2S+ and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide
PubChem CID91439976
Molecular FormulaC28H27N4O2S+
Molecular Weight483.62 g/mol
Exact Mass483.18
IUPAC NameN-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Sc3ccc(Oc4ccccc4)cc3)nc[n+]2CCC)c1
InChIInChI=1S/C28H26N4O2S/c1-3-17-32-20-29-28(19-26(32)30-21-9-8-10-22(18-21)31-27(33)4-2)35-25-15-13-24(14-16-25)34-23-11-6-5-7-12-23/h4-16,18-20H,2-3,17H2,1H3,(H,31,33)/p+1
InChIKeyGACZQZNHMSRTPE-UHFFFAOYSA-O
XLogP6.59
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-(2-phenoxypyrimidin-5-yl)prop-2-enamide
CID 139021184
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
4-[4-[[5-(2-methoxyethylsulfanyl)-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 73438217
1-N-(oxaboriran-2-yl)-3-N-[6-(4-phenoxyphenyl)sulfanylpyrimidin-4-yl]benzene-1,3-diamine
CID 58434670
N-[3-[[6-deuterio-5-fluoro-2-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609855
N-methyl-4-[4-[[5-[methyl(methylidene)-λ4-sulfanyl]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxamide
CID 144587275
N-[3-(3-hydroxypropoxy)phenyl]prop-2-enamide
CID 89411116
N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141446053

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide (CID 91439976) is N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(Sc3ccc(Oc4ccccc4)cc3)nc[n+]2CCC)c1.
What is the InChIKey of N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GACZQZNHMSRTPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26N4O2S/c1-3-17-32-20-29-28(19-26(32)30-21-9-8-10-22(18-21)31-27(33)4-2)35-25-15-13-24(14-16-25)34-23-11-6-5-7-12-23/h4-16,18-20H,2-3,17H2,1H3,(H,31,33)/p+1.
What are the key properties of N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 483.62 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(4-phenoxyphenyl)sulfanyl-3-propylpyrimidin-3-ium-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 91439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).